Program PWSCF v.5.1.1 starts on 27Aug2015 at 12:33: 9 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 12 4 498 203 37 Max 23 13 5 502 217 39 Sum 1099 613 199 23973 10081 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.0446 a.u. unit-cell volume = 247.2081 (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 = 321.0000 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)= 7.044647 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) N 5.00 14.00670 N( 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: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26) NL pseudopotentials 0.02 Mb ( 29, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 502) G-vector shells 0.00 Mb ( 211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 58, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99801, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 40.7 secs per-process dynamical memory: 27.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 46.4 secs total energy = -136.68552097 Ry Harris-Foulkes estimate = -136.92063889 Ry estimated scf accuracy < 0.54270807 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 49.6 secs total energy = -136.79571680 Ry Harris-Foulkes estimate = -136.79895130 Ry estimated scf accuracy < 0.01609136 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 2.3 total cpu time spent up to now is 52.6 secs total energy = -136.79575559 Ry Harris-Foulkes estimate = -136.79703215 Ry estimated scf accuracy < 0.00627077 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 56.3 secs total energy = -136.78936865 Ry Harris-Foulkes estimate = -136.80290081 Ry estimated scf accuracy < 0.50676719 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 59.8 secs total energy = -136.79623585 Ry Harris-Foulkes estimate = -136.79630959 Ry estimated scf accuracy < 0.00022135 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 2.1 total cpu time spent up to now is 62.6 secs total energy = -136.79626674 Ry Harris-Foulkes estimate = -136.79626225 Ry estimated scf accuracy < 0.00001594 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 2.1 total cpu time spent up to now is 65.9 secs total energy = -136.79627026 Ry Harris-Foulkes estimate = -136.79627079 Ry estimated scf accuracy < 0.00000864 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -136.79627109 Ry Harris-Foulkes estimate = -136.79627097 Ry estimated scf accuracy < 0.00000146 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-09, avg # of iterations = 1.3 total cpu time spent up to now is 71.1 secs total energy = -136.79627122 Ry Harris-Foulkes estimate = -136.79627114 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 75.0 secs total energy = -136.79627127 Ry Harris-Foulkes estimate = -136.79627123 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.6039 -5.6039 -3.0135 -3.0135 -3.0134 -3.0134 -1.1715 -1.1715 -0.7791 -0.7791 -0.7791 -0.7791 6.6256 6.6256 8.7808 8.7808 8.7808 8.7808 8.8097 8.8097 15.6514 15.6514 18.0611 18.0611 18.0611 18.0611 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 0.8227 0.8227 0.8227 0.8227 0.3558 0.3558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1267 PWs) bands (ev): -5.5276 -5.5276 -3.0242 -2.9873 -2.9473 -2.9473 -1.1263 -1.1263 -0.7850 -0.7850 -0.7826 -0.7181 6.1488 6.1488 8.6243 8.6366 8.6366 8.6913 9.0722 9.0722 15.4241 15.4241 17.2586 17.2586 18.1863 18.1895 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1260 PWs) bands (ev): -5.3657 -5.3657 -3.0163 -2.9645 -2.7346 -2.7346 -1.0275 -1.0275 -0.7196 -0.7151 -0.7151 -0.6270 4.9477 4.9477 8.3076 8.3076 8.3200 8.4141 9.5848 9.5848 14.7173 14.7173 17.0260 17.0260 18.3256 18.3283 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 ( 1260 PWs) bands (ev): -5.2419 -5.2419 -2.9977 -2.9615 -2.4417 -2.4417 -1.0050 -1.0050 -0.6185 -0.5521 -0.3465 -0.3465 3.5160 3.5160 7.9870 7.9870 8.0484 8.1149 9.9655 9.9655 14.4005 14.4005 17.0722 17.0722 18.2348 18.2458 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 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9764 -2.9764 -2.3014 -2.3014 -1.0089 -1.0089 -0.5455 -0.5455 0.0037 0.0037 2.7402 2.7402 7.8555 7.8555 7.9642 7.9642 10.0806 10.0806 14.3993 14.3993 17.0760 17.0760 18.1576 18.1576 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 ( 1267 PWs) bands (ev): -5.5276 -5.5276 -3.0242 -2.9873 -2.9473 -2.9473 -1.1263 -1.1263 -0.7850 -0.7850 -0.7826 -0.7181 6.1488 6.1488 8.6243 8.6366 8.6366 8.6913 9.0722 9.0722 15.4241 15.4241 17.2586 17.2586 18.1863 18.1895 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1279 PWs) bands (ev): -5.5025 -5.5025 -2.9921 -2.9920 -2.9371 -2.9371 -1.1108 -1.1108 -0.7998 -0.7998 -0.7290 -0.7290 6.0890 6.0890 8.3513 8.3513 8.5228 8.5228 9.4111 9.4111 15.2947 15.2947 17.1912 17.1912 18.1083 18.1083 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 ( 1276 PWs) bands (ev): -5.3794 -5.3619 -2.9921 -2.9391 -2.8465 -2.7286 -1.0361 -0.9991 -0.8084 -0.7444 -0.6981 -0.6213 5.2525 5.3027 7.8615 8.0428 8.1376 8.2199 9.9216 10.0405 14.6729 14.6974 16.9518 16.9568 18.0614 18.0742 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 ( 1257 PWs) bands (ev): -5.2613 -5.2187 -2.9779 -2.9266 -2.6431 -2.3910 -0.9737 -0.9549 -0.6879 -0.6506 -0.4431 -0.3736 3.9819 4.0111 7.3818 7.7156 7.8081 7.8164 10.4665 10.6148 14.3453 14.3575 16.6246 16.7501 17.9288 17.9357 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 ( 1251 PWs) bands (ev): -5.2090 -5.1511 -2.9589 -2.9362 -2.4859 -2.1580 -0.9674 -0.9656 -0.5791 -0.5728 -0.1050 0.1143 2.9431 2.9545 7.0414 7.3541 7.7026 7.7482 10.7375 10.8894 14.3258 14.4012 16.4123 16.6366 17.8719 17.8825 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 ( 1262 PWs) bands (ev): -5.2215 -5.1634 -2.9563 -2.9432 -2.5287 -2.2025 -0.9726 -0.9618 -0.6024 -0.5701 -0.2460 0.0021 3.1995 3.2114 6.9686 7.2356 7.8906 7.9604 10.6819 10.8323 14.3881 14.4594 16.3119 16.5067 17.9074 17.9216 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 ( 1267 PWs) bands (ev): -5.3008 -5.2588 -2.9779 -2.9426 -2.7307 -2.4855 -0.9981 -0.9500 -0.6953 -0.6753 -0.6464 -0.4358 4.4055 4.4410 7.2531 7.4979 8.2473 8.3243 10.2565 10.4078 14.5910 14.5988 16.4395 16.4829 18.0296 18.0370 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 ( 1275 PWs) bands (ev): -5.4320 -5.4151 -3.0029 -2.9632 -2.8996 -2.7895 -1.0787 -1.0300 -0.7890 -0.7731 -0.7556 -0.6412 5.5210 5.5742 7.9131 8.1074 8.5707 8.6269 9.5471 9.7025 15.0134 15.0675 16.8064 16.8936 18.0831 18.1135 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 ( 1260 PWs) bands (ev): -5.3657 -5.3657 -3.0163 -2.9645 -2.7346 -2.7346 -1.0275 -1.0275 -0.7196 -0.7151 -0.7151 -0.6270 4.9477 4.9477 8.3076 8.3076 8.3200 8.4141 9.5848 9.5848 14.7173 14.7173 17.0260 17.0260 18.3256 18.3283 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 ( 1276 PWs) bands (ev): -5.3794 -5.3619 -2.9921 -2.9391 -2.8465 -2.7286 -1.0361 -0.9991 -0.8084 -0.7444 -0.6982 -0.6213 5.2525 5.3027 7.8615 8.0428 8.1376 8.2199 9.9216 10.0405 14.6729 14.6974 16.9518 16.9568 18.0614 18.0742 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 ( 1283 PWs) bands (ev): -5.2918 -5.2918 -2.9303 -2.9303 -2.7028 -2.7028 -0.9536 -0.9536 -0.7677 -0.7677 -0.5995 -0.5995 5.0372 5.0372 7.4877 7.4877 7.7829 7.7829 10.5192 10.5192 13.9815 13.9815 17.3227 17.3227 18.4218 18.4218 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 ( 1267 PWs) bands (ev): -5.2156 -5.1719 -2.9278 -2.8686 -2.6478 -2.3681 -0.9019 -0.8645 -0.7783 -0.6274 -0.4096 -0.3699 4.1962 4.2513 6.8314 7.1402 7.3647 7.3709 11.0994 11.2079 13.6022 13.6220 16.8884 17.0398 18.0865 18.1368 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 ( 1247 PWs) bands (ev): -5.1769 -5.0931 -2.9174 -2.8391 -2.5981 -2.0887 -0.9027 -0.8320 -0.6841 -0.5690 -0.1103 0.1501 3.3255 3.3284 6.1613 6.5718 7.2199 7.2792 11.6699 11.7747 13.7542 13.7895 16.1418 16.4943 18.0943 18.1366 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 ( 1259 PWs) bands (ev): -5.1800 -5.0806 -2.9095 -2.8480 -2.6184 -2.0370 -0.9078 -0.8632 -0.6227 -0.5654 -0.0455 0.3256 3.1222 3.1656 5.8347 6.2010 7.4548 7.5338 11.7906 11.8856 14.0897 14.2770 15.4979 16.0030 18.0594 18.0742 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 ( 1264 PWs) bands (ev): -5.2238 -5.1402 -2.9165 -2.8974 -2.6936 -2.1987 -0.9194 -0.9063 -0.6443 -0.6262 -0.4154 -0.0469 3.7790 3.7856 6.1681 6.4992 7.8795 7.9674 11.2577 11.3806 14.5238 14.7990 15.2166 15.6942 18.0387 18.0421 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 ( 1267 PWs) bands (ev): -5.3008 -5.2588 -2.9779 -2.9426 -2.7307 -2.4855 -0.9981 -0.9500 -0.6953 -0.6753 -0.6464 -0.4358 4.4055 4.4410 7.2531 7.4979 8.2473 8.3243 10.2565 10.4078 14.5910 14.5988 16.4395 16.4829 18.0296 18.0370 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 ( 1260 PWs) bands (ev): -5.2419 -5.2419 -2.9977 -2.9615 -2.4417 -2.4417 -1.0050 -1.0050 -0.6185 -0.5521 -0.3465 -0.3465 3.5160 3.5160 7.9870 7.9870 8.0484 8.1149 9.9655 9.9655 14.4005 14.4005 17.0722 17.0722 18.2348 18.2458 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 ( 1257 PWs) bands (ev): -5.2613 -5.2187 -2.9779 -2.9266 -2.6431 -2.3910 -0.9737 -0.9549 -0.6879 -0.6506 -0.4431 -0.3736 3.9819 4.0111 7.3818 7.7156 7.8081 7.8164 10.4665 10.6148 14.3453 14.3575 16.6246 16.7501 17.9288 17.9357 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 ( 1267 PWs) bands (ev): -5.2156 -5.1719 -2.9278 -2.8686 -2.6478 -2.3681 -0.9019 -0.8645 -0.7783 -0.6274 -0.4096 -0.3699 4.1962 4.2513 6.8314 7.1402 7.3647 7.3709 11.0994 11.2079 13.6022 13.6220 16.8884 17.0398 18.0865 18.1368 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 ( 1266 PWs) bands (ev): -5.1400 -5.1400 -2.8786 -2.8786 -2.3758 -2.3758 -0.8684 -0.8684 -0.5863 -0.5863 -0.2724 -0.2724 3.8512 3.8512 6.7024 6.7024 7.0461 7.0461 11.4487 11.4487 12.9246 12.9246 17.7431 17.7431 17.9598 17.9598 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 ( 1255 PWs) bands (ev): -5.1338 -5.0745 -2.8841 -2.8300 -2.4568 -2.0956 -0.8738 -0.7906 -0.6249 -0.5086 -0.0480 0.1310 3.3293 3.3367 6.1191 6.4462 6.7941 6.8378 11.9557 12.0487 12.8004 12.8315 17.0537 17.2519 18.1485 18.4255 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 ( 1260 PWs) bands (ev): -5.1474 -5.0479 -2.8892 -2.7829 -2.5969 -1.9875 -0.8850 -0.7566 -0.6622 -0.5228 0.0906 0.4200 3.1172 3.1531 5.5491 5.9656 6.9885 7.0624 12.3219 12.3580 13.3016 13.3168 16.2243 16.6540 18.1883 18.3520 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 ( 1259 PWs) bands (ev): -5.1800 -5.0806 -2.9095 -2.8480 -2.6184 -2.0370 -0.9078 -0.8632 -0.6227 -0.5654 -0.0455 0.3256 3.1222 3.1656 5.8347 6.2010 7.4548 7.5338 11.7906 11.8856 14.0897 14.2770 15.4979 16.0030 18.0594 18.0742 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 ( 1262 PWs) bands (ev): -5.2215 -5.1634 -2.9563 -2.9432 -2.5287 -2.2025 -0.9726 -0.9618 -0.6024 -0.5701 -0.2460 0.0021 3.1995 3.2114 6.9686 7.2356 7.8906 7.9604 10.6819 10.8323 14.3881 14.4594 16.3119 16.5067 17.9074 17.9216 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 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9764 -2.9764 -2.3014 -2.3014 -1.0089 -1.0089 -0.5455 -0.5455 0.0037 0.0037 2.7402 2.7402 7.8555 7.8555 7.9642 7.9642 10.0806 10.0806 14.3993 14.3993 17.0760 17.0760 18.1576 18.1576 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 ( 1251 PWs) bands (ev): -5.2090 -5.1511 -2.9589 -2.9362 -2.4859 -2.1580 -0.9674 -0.9656 -0.5791 -0.5728 -0.1050 0.1143 2.9431 2.9545 7.0414 7.3541 7.7026 7.7482 10.7375 10.8894 14.3258 14.4012 16.4123 16.6366 17.8719 17.8825 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 ( 1247 PWs) bands (ev): -5.1769 -5.0931 -2.9174 -2.8391 -2.5981 -2.0887 -0.9027 -0.8320 -0.6841 -0.5690 -0.1103 0.1501 3.3255 3.3284 6.1613 6.5718 7.2199 7.2792 11.6699 11.7747 13.7542 13.7895 16.1418 16.4943 18.0943 18.1366 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 ( 1255 PWs) bands (ev): -5.1338 -5.0745 -2.8841 -2.8300 -2.4568 -2.0956 -0.8738 -0.7906 -0.6249 -0.5086 -0.0480 0.1310 3.3293 3.3367 6.1191 6.4462 6.7941 6.8378 11.9557 12.0487 12.8004 12.8315 17.0537 17.2519 18.1485 18.4255 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 ( 1266 PWs) bands (ev): -5.0955 -5.0955 -2.8613 -2.8613 -2.2230 -2.2230 -0.8425 -0.8425 -0.5023 -0.5023 0.0552 0.0552 3.1945 3.1945 6.3898 6.3898 6.7416 6.7416 11.8220 11.8220 12.5420 12.5420 17.4723 17.4723 18.2833 18.2833 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 ( 1276 PWs) bands (ev): -5.3794 -5.3619 -2.9921 -2.9391 -2.8465 -2.7286 -1.0361 -0.9991 -0.8084 -0.7444 -0.6982 -0.6213 5.2525 5.3027 7.8615 8.0428 8.1376 8.2199 9.9216 10.0405 14.6729 14.6974 16.9518 16.9568 18.0614 18.0742 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 ( 1275 PWs) bands (ev): -5.4320 -5.4151 -3.0029 -2.9632 -2.8996 -2.7895 -1.0787 -1.0300 -0.7890 -0.7731 -0.7556 -0.6412 5.5210 5.5742 7.9131 8.1074 8.5707 8.6269 9.5471 9.7025 15.0134 15.0675 16.8064 16.8936 18.0831 18.1135 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 ( 1270 PWs) bands (ev): -5.2812 -5.2345 -2.9548 -2.9015 -2.7644 -2.4736 -0.9564 -0.9159 -0.7851 -0.6776 -0.5953 -0.4328 4.5424 4.6070 7.0018 7.2951 7.8205 8.0451 10.6393 10.7863 14.2964 14.3096 16.4068 16.5464 17.8157 18.2959 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 ( 1257 PWs) bands (ev): -5.2082 -5.1283 -2.9269 -2.8812 -2.6429 -2.1722 -0.9176 -0.8927 -0.6632 -0.6134 -0.2965 -0.0141 3.5881 3.6125 6.3638 6.7195 7.4550 7.7084 11.3438 11.4835 14.2179 14.3152 15.7373 16.0930 17.7615 18.2362 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 ( 1264 PWs) bands (ev): -5.1845 -5.0920 -2.9160 -2.8791 -2.5778 -2.0501 -0.9215 -0.8842 -0.6028 -0.5815 -0.0235 0.3054 3.0114 3.0451 6.1768 6.5642 7.2663 7.5286 11.6084 11.7385 14.2060 14.4027 15.5656 16.0847 17.6998 18.1337 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 ( 1257 PWs) bands (ev): -5.2613 -5.2187 -2.9779 -2.9266 -2.6431 -2.3910 -0.9737 -0.9549 -0.6879 -0.6506 -0.4431 -0.3736 3.9819 4.0111 7.3818 7.7156 7.8081 7.8164 10.4665 10.6148 14.3453 14.3575 16.6246 16.7501 17.9288 17.9357 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 ( 1267 PWs) bands (ev): -5.3008 -5.2588 -2.9779 -2.9426 -2.7307 -2.4855 -0.9981 -0.9500 -0.6953 -0.6753 -0.6464 -0.4358 4.4055 4.4410 7.2531 7.4979 8.2473 8.3243 10.2565 10.4078 14.5910 14.5988 16.4395 16.4829 18.0296 18.0370 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 ( 1270 PWs) bands (ev): -5.2812 -5.2345 -2.9548 -2.9015 -2.7644 -2.4736 -0.9564 -0.9159 -0.7851 -0.6776 -0.5953 -0.4328 4.5424 4.6070 7.0018 7.2951 7.8205 8.0451 10.6393 10.7863 14.2964 14.3096 16.4068 16.5464 17.8157 18.2959 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 ( 1267 PWs) bands (ev): -5.2156 -5.1719 -2.9278 -2.8686 -2.6478 -2.3681 -0.9019 -0.8645 -0.7783 -0.6274 -0.4096 -0.3699 4.1962 4.2513 6.8314 7.1402 7.3647 7.3709 11.0994 11.2079 13.6022 13.6220 16.8884 17.0398 18.0865 18.1368 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 ( 1256 PWs) bands (ev): -5.1688 -5.0946 -2.8968 -2.8368 -2.5914 -2.1396 -0.8879 -0.7720 -0.7409 -0.5592 -0.2065 0.0056 3.6179 3.6573 6.2330 6.6341 6.8225 7.1477 11.7819 11.9005 13.3756 13.4014 16.4472 16.7673 17.7051 18.4592 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 ( 1251 PWs) bands (ev): -5.1545 -5.0482 -2.8788 -2.8015 -2.6234 -1.9885 -0.8850 -0.7626 -0.6653 -0.5502 0.0702 0.3926 3.1699 3.1995 5.7052 6.1532 6.6923 6.9761 12.3707 12.4276 13.6545 13.7017 15.7777 16.4136 17.4966 17.9774 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 ( 1254 PWs) bands (ev): -5.1684 -5.0589 -2.8846 -2.8147 -2.6579 -2.0080 -0.8920 -0.8132 -0.6262 -0.5829 -0.0084 0.3549 3.2364 3.2812 5.6441 6.0479 6.9992 7.2711 12.2034 12.2750 14.0645 14.3588 15.0959 15.8948 17.6256 18.1054 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 ( 1257 PWs) bands (ev): -5.2082 -5.1283 -2.9269 -2.8812 -2.6429 -2.1722 -0.9176 -0.8927 -0.6632 -0.6134 -0.2965 -0.0141 3.5881 3.6125 6.3638 6.7195 7.4550 7.7084 11.3438 11.4835 14.2179 14.3152 15.7373 16.0930 17.7615 18.2362 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 ( 1251 PWs) bands (ev): -5.2090 -5.1511 -2.9589 -2.9362 -2.4859 -2.1580 -0.9674 -0.9656 -0.5791 -0.5728 -0.1050 0.1143 2.9431 2.9545 7.0414 7.3541 7.7026 7.7482 10.7375 10.8894 14.3258 14.4012 16.4123 16.6366 17.8719 17.8825 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 ( 1262 PWs) bands (ev): -5.2215 -5.1634 -2.9563 -2.9432 -2.5287 -2.2025 -0.9726 -0.9618 -0.6024 -0.5701 -0.2460 0.0021 3.1995 3.2114 6.9686 7.2356 7.8906 7.9604 10.6819 10.8323 14.3881 14.4594 16.3119 16.5067 17.9074 17.9216 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 ( 1257 PWs) bands (ev): -5.2082 -5.1283 -2.9269 -2.8812 -2.6429 -2.1722 -0.9176 -0.8927 -0.6632 -0.6134 -0.2965 -0.0141 3.5881 3.6125 6.3638 6.7195 7.4550 7.7084 11.3438 11.4835 14.2179 14.3152 15.7373 16.0930 17.7615 18.2363 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 ( 1256 PWs) bands (ev): -5.1688 -5.0946 -2.8968 -2.8368 -2.5914 -2.1396 -0.8879 -0.7720 -0.7409 -0.5592 -0.2065 0.0056 3.6179 3.6573 6.2330 6.6341 6.8225 7.1477 11.7819 11.9005 13.3756 13.4014 16.4472 16.7673 17.7051 18.4592 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 ( 1255 PWs) bands (ev): -5.1338 -5.0745 -2.8841 -2.8300 -2.4568 -2.0956 -0.8738 -0.7906 -0.6249 -0.5086 -0.0480 0.1310 3.3293 3.3367 6.1191 6.4462 6.7941 6.8378 11.9557 12.0487 12.8004 12.8315 17.0537 17.2519 18.1485 18.4255 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 ( 1262 PWs) bands (ev): -5.1334 -5.0495 -2.8713 -2.8154 -2.5072 -2.0096 -0.8723 -0.7492 -0.6432 -0.5040 0.0813 0.3256 3.1679 3.1691 5.9565 6.3499 6.4695 6.6400 12.5658 12.6503 12.6577 12.7225 16.9802 17.2311 17.4569 17.7881 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 ( 1251 PWs) bands (ev): -5.1545 -5.0482 -2.8788 -2.8015 -2.6234 -1.9885 -0.8850 -0.7626 -0.6653 -0.5502 0.0702 0.3926 3.1699 3.1995 5.7052 6.1532 6.6923 6.9761 12.3707 12.4276 13.6545 13.7017 15.7777 16.4136 17.4966 17.9774 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 ( 1264 PWs) bands (ev): -5.1845 -5.0920 -2.9160 -2.8791 -2.5778 -2.0500 -0.9215 -0.8842 -0.6028 -0.5815 -0.0235 0.3054 3.0114 3.0451 6.1768 6.5642 7.2663 7.5286 11.6084 11.7385 14.2060 14.4027 15.5656 16.0847 17.6998 18.1337 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 ( 1247 PWs) bands (ev): -5.1769 -5.0931 -2.9174 -2.8391 -2.5981 -2.0887 -0.9027 -0.8320 -0.6841 -0.5690 -0.1103 0.1501 3.3255 3.3284 6.1613 6.5718 7.2199 7.2792 11.6699 11.7747 13.7542 13.7895 16.1418 16.4943 18.0943 18.1366 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 ( 1257 PWs) bands (ev): -5.2082 -5.1283 -2.9269 -2.8812 -2.6429 -2.1722 -0.9176 -0.8927 -0.6632 -0.6134 -0.2965 -0.0141 3.5881 3.6125 6.3638 6.7195 7.4550 7.7084 11.3438 11.4835 14.2179 14.3152 15.7373 16.0930 17.7615 18.2362 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 ( 1264 PWs) bands (ev): -5.2238 -5.1402 -2.9165 -2.8974 -2.6936 -2.1987 -0.9194 -0.9063 -0.6443 -0.6262 -0.4154 -0.0469 3.7790 3.7856 6.1681 6.4992 7.8795 7.9674 11.2577 11.3806 14.5238 14.7990 15.2166 15.6942 18.0387 18.0421 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 ( 1251 PWs) bands (ev): -5.1545 -5.0482 -2.8788 -2.8015 -2.6234 -1.9885 -0.8850 -0.7626 -0.6653 -0.5502 0.0702 0.3926 3.1699 3.1995 5.7052 6.1532 6.6923 6.9761 12.3707 12.4276 13.6545 13.7017 15.7777 16.4136 17.4966 17.9774 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 ( 1232 PWs) bands (ev): -5.1471 -5.0274 -2.8472 -2.7894 -2.6570 -1.9438 -0.8752 -0.7228 -0.6544 -0.5663 0.1781 0.5052 3.1387 3.1441 5.6404 6.1790 6.2815 6.5390 12.7495 12.7605 13.8521 14.0750 15.2288 16.4685 17.1200 17.2744 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 ( 1259 PWs) bands (ev): -5.1800 -5.0806 -2.9095 -2.8480 -2.6184 -2.0370 -0.9078 -0.8632 -0.6227 -0.5654 -0.0455 0.3256 3.1222 3.1656 5.8347 6.2010 7.4548 7.5338 11.7906 11.8856 14.0897 14.2770 15.4979 16.0030 18.0594 18.0742 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 ( 1264 PWs) bands (ev): -5.1845 -5.0920 -2.9160 -2.8791 -2.5778 -2.0501 -0.9215 -0.8842 -0.6028 -0.5815 -0.0235 0.3054 3.0114 3.0451 6.1768 6.5642 7.2663 7.5286 11.6084 11.7385 14.2060 14.4027 15.5656 16.0847 17.6998 18.1337 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 ( 1254 PWs) bands (ev): -5.1684 -5.0589 -2.8846 -2.8147 -2.6579 -2.0080 -0.8920 -0.8132 -0.6262 -0.5829 -0.0084 0.3549 3.2364 3.2812 5.6441 6.0479 6.9992 7.2711 12.2034 12.2750 14.0645 14.3588 15.0959 15.8948 17.6256 18.1054 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 ( 1251 PWs) bands (ev): -5.1545 -5.0482 -2.8788 -2.8015 -2.6234 -1.9885 -0.8850 -0.7626 -0.6653 -0.5502 0.0702 0.3926 3.1699 3.1995 5.7052 6.1532 6.6923 6.9761 12.3707 12.4276 13.6545 13.7017 15.7777 16.4136 17.4966 17.9774 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 ( 1260 PWs) bands (ev): -5.1474 -5.0479 -2.8892 -2.7829 -2.5969 -1.9875 -0.8850 -0.7566 -0.6622 -0.5228 0.0906 0.4200 3.1172 3.1531 5.5491 5.9656 6.9885 7.0624 12.3219 12.3580 13.3016 13.3168 16.2243 16.6540 18.1883 18.3520 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 8.8017 ev ! total energy = -136.79627130 Ry Harris-Foulkes estimate = -136.79627127 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.39975848 Ry hartree contribution = 27.19080278 Ry xc contribution = -37.84312751 Ry ewald contribution = -99.74418185 Ry smearing contrib. (-TS) = -0.00000624 Ry convergence has been achieved in 11 iterations Writing output data file TlN.save init_run : 3.77s CPU 16.23s WALL ( 1 calls) electrons : 34.86s CPU 37.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 2.07s WALL ( 1 calls) potinit : 0.28s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 29.36s CPU 29.86s WALL ( 11 calls) sum_band : 4.50s CPU 4.87s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.94s WALL ( 12 calls) v_h : 0.01s CPU 0.09s WALL ( 12 calls) v_xc : 0.13s CPU 0.55s WALL ( 12 calls) newd : 0.67s CPU 0.99s WALL ( 12 calls) mix_rho : 0.18s CPU 1.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 1495 calls) cegterg : 28.16s CPU 28.15s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.44s WALL ( 715 calls) addusdens : 0.21s CPU 0.23s WALL ( 11 calls) Called by *egterg: h_psi : 16.53s CPU 17.81s WALL ( 2469 calls) s_psi : 0.96s CPU 1.15s WALL ( 2469 calls) g_psi : 0.01s CPU 0.06s WALL ( 1689 calls) cdiaghg : 5.85s CPU 5.64s WALL ( 2404 calls) cegterg:over : 2.08s CPU 1.72s WALL ( 1689 calls) cegterg:upda : 0.05s CPU 0.17s WALL ( 1689 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 715 calls) Called by h_psi: h_psi:vloc : 14.24s CPU 15.04s WALL ( 2469 calls) h_psi:vnl : 2.28s CPU 2.75s WALL ( 2469 calls) add_vuspsi : 0.29s CPU 0.81s WALL ( 2469 calls) General routines calbec : 2.75s CPU 2.41s WALL ( 3184 calls) fft : 0.45s CPU 1.44s WALL ( 356 calls) ffts : 0.06s CPU 0.16s WALL ( 92 calls) fftw : 16.27s CPU 17.07s WALL ( 219072 calls) interpolate : 0.11s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 13.41s CPU 14.15s WALL ( 219520 calls) PWSCF : 0m46.99s CPU 1m22.18s WALL This run was terminated on: 12:34:30 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=