Program PWSCF v.5.1.1 starts on 31May2015 at 14: 0:34 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 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 27 11 3 2466 683 114 Max 28 12 4 2478 708 130 Sum 1299 559 169 118665 33347 5781 bravais-lattice index = 14 lattice parameter (alat) = 6.3707 a.u. unit-cell volume = 719.4588 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 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)= 6.370715 celldm(2)= 1.000000 celldm(3)= 3.173612 celldm(4)= 0.082860 celldm(5)= 0.082860 celldm(6)= 0.473324 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.473324 0.880888 0.000000 ) a(3) = ( 0.262965 0.157225 3.158788 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.537326 -0.056504 ) b(2) = ( 0.000000 1.135218 -0.056504 ) b(3) = ( 0.000000 0.000000 0.316577 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1055257), wk = 0.0136054 k( 3) = ( 0.0000000 0.1621739 -0.0080720), wk = 0.0136054 k( 4) = ( 0.0000000 0.1621739 0.0974537), wk = 0.0136054 k( 5) = ( 0.0000000 0.1621739 -0.1135977), wk = 0.0136054 k( 6) = ( 0.0000000 0.3243479 -0.0161440), wk = 0.0136054 k( 7) = ( 0.0000000 0.3243479 0.0893817), wk = 0.0136054 k( 8) = ( 0.0000000 0.3243479 -0.1216697), wk = 0.0136054 k( 9) = ( 0.0000000 0.4865218 -0.0242160), wk = 0.0136054 k( 10) = ( 0.0000000 0.4865218 0.0813097), wk = 0.0136054 k( 11) = ( 0.0000000 0.4865218 -0.1297417), wk = 0.0136054 k( 12) = ( 0.1428571 -0.0767608 -0.0080720), wk = 0.0136054 k( 13) = ( 0.1428571 -0.0767608 0.0974537), wk = 0.0136054 k( 14) = ( 0.1428571 -0.0767608 -0.1135977), wk = 0.0136054 k( 15) = ( 0.1428571 0.0854131 -0.0161440), wk = 0.0136054 k( 16) = ( 0.1428571 0.0854131 0.0893817), wk = 0.0136054 k( 17) = ( 0.1428571 0.0854131 -0.1216697), wk = 0.0136054 k( 18) = ( 0.1428571 0.2475871 -0.0242160), wk = 0.0136054 k( 19) = ( 0.1428571 0.2475871 0.0813097), wk = 0.0136054 k( 20) = ( 0.1428571 0.2475871 -0.1297417), wk = 0.0136054 k( 21) = ( 0.1428571 0.4097610 -0.0322880), wk = 0.0136054 k( 22) = ( 0.1428571 0.4097610 0.0732377), wk = 0.0136054 k( 23) = ( 0.1428571 0.4097610 -0.1378137), wk = 0.0136054 k( 24) = ( 0.1428571 -0.5632826 0.0161440), wk = 0.0136054 k( 25) = ( 0.1428571 -0.5632826 0.1216697), wk = 0.0136054 k( 26) = ( 0.1428571 -0.5632826 -0.0893817), wk = 0.0136054 k( 27) = ( 0.1428571 -0.4011087 0.0080720), wk = 0.0136054 k( 28) = ( 0.1428571 -0.4011087 0.1135977), wk = 0.0136054 k( 29) = ( 0.1428571 -0.4011087 -0.0974537), wk = 0.0136054 k( 30) = ( 0.1428571 -0.2389348 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.2389348 0.1055257), wk = 0.0136054 k( 32) = ( 0.1428571 -0.2389348 -0.1055257), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1535216 -0.0161440), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1535216 0.0893817), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1535216 -0.1216697), wk = 0.0136054 k( 36) = ( 0.2857143 0.0086523 -0.0242160), wk = 0.0136054 k( 37) = ( 0.2857143 0.0086523 0.0813097), wk = 0.0136054 k( 38) = ( 0.2857143 0.0086523 -0.1297417), wk = 0.0136054 k( 39) = ( 0.2857143 0.1708262 -0.0322880), wk = 0.0136054 k( 40) = ( 0.2857143 0.1708262 0.0732377), wk = 0.0136054 k( 41) = ( 0.2857143 0.1708262 -0.1378137), wk = 0.0136054 k( 42) = ( 0.2857143 0.3330002 -0.0403600), wk = 0.0136054 k( 43) = ( 0.2857143 0.3330002 0.0651657), wk = 0.0136054 k( 44) = ( 0.2857143 0.3330002 -0.1458857), wk = 0.0136054 k( 45) = ( 0.2857143 -0.6400435 0.0080720), wk = 0.0136054 k( 46) = ( 0.2857143 -0.6400435 0.1135977), wk = 0.0136054 k( 47) = ( 0.2857143 -0.6400435 -0.0974537), wk = 0.0136054 k( 48) = ( 0.2857143 -0.4778695 -0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.4778695 0.1055257), wk = 0.0136054 k( 50) = ( 0.2857143 -0.4778695 -0.1055257), wk = 0.0136054 k( 51) = ( 0.2857143 -0.3156956 -0.0080720), wk = 0.0136054 k( 52) = ( 0.2857143 -0.3156956 0.0974537), wk = 0.0136054 k( 53) = ( 0.2857143 -0.3156956 -0.1135977), wk = 0.0136054 k( 54) = ( 0.4285714 -0.2302825 -0.0242160), wk = 0.0136054 k( 55) = ( 0.4285714 -0.2302825 0.0813097), wk = 0.0136054 k( 56) = ( 0.4285714 -0.2302825 -0.1297417), wk = 0.0136054 k( 57) = ( 0.4285714 -0.0681085 -0.0322880), wk = 0.0136054 k( 58) = ( 0.4285714 -0.0681085 0.0732377), wk = 0.0136054 k( 59) = ( 0.4285714 -0.0681085 -0.1378137), wk = 0.0136054 k( 60) = ( 0.4285714 0.0940654 -0.0403600), wk = 0.0136054 k( 61) = ( 0.4285714 0.0940654 0.0651657), wk = 0.0136054 k( 62) = ( 0.4285714 0.0940654 -0.1458857), wk = 0.0136054 k( 63) = ( 0.4285714 0.2562394 -0.0484320), wk = 0.0136054 k( 64) = ( 0.4285714 0.2562394 0.0570937), wk = 0.0136054 k( 65) = ( 0.4285714 0.2562394 -0.1539577), wk = 0.0136054 k( 66) = ( 0.4285714 -0.7168043 -0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.7168043 0.1055257), wk = 0.0136054 k( 68) = ( 0.4285714 -0.7168043 -0.1055257), wk = 0.0136054 k( 69) = ( 0.4285714 -0.5546304 -0.0080720), wk = 0.0136054 k( 70) = ( 0.4285714 -0.5546304 0.0974537), wk = 0.0136054 k( 71) = ( 0.4285714 -0.5546304 -0.1135977), wk = 0.0136054 k( 72) = ( 0.4285714 -0.3924564 -0.0161440), wk = 0.0136054 k( 73) = ( 0.4285714 -0.3924564 0.0893817), wk = 0.0136054 k( 74) = ( 0.4285714 -0.3924564 -0.1216697), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0136054 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0136054 k( 12) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 13) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 14) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 18) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 19) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 23) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 26) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0136054 k( 27) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 28) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0136054 k( 30) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 -0.1428571 -0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 38) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0136054 k( 39) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0136054 k( 40) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 41) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 42) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0136054 k( 45) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 50) = ( 0.2857143 -0.2857143 -0.3333333), wk = 0.0136054 k( 51) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 52) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 53) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0136054 k( 54) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 55) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 56) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0136054 k( 57) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 58) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0136054 k( 60) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 61) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 62) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0136054 k( 63) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 64) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.4285714 -0.3333333), wk = 0.0136054 k( 69) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 70) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0136054 k( 72) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 73) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 74) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0136054 Dense grid: 118665 G-vectors FFT dimensions: ( 45, 45, 144) Smooth grid: 33347 G-vectors FFT dimensions: ( 30, 30, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 34) NL pseudopotentials 0.16 Mb ( 100, 102) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2476) G-vector shells 0.02 Mb ( 2309) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 200, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000189 starting charge 25.99916, renormalised to 26.00000 negative rho (up, down): 1.886E-04 0.000E+00 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 41.4 secs per-process dynamical memory: 39.0 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 2.3 negative rho (up, down): 2.207E-04 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -216.89416026 Ry Harris-Foulkes estimate = -216.94292660 Ry estimated scf accuracy < 0.12507524 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.1 negative rho (up, down): 3.298E-04 0.000E+00 total cpu time spent up to now is 71.0 secs total energy = -216.87630954 Ry Harris-Foulkes estimate = -216.95263217 Ry estimated scf accuracy < 0.48213897 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.0 negative rho (up, down): 2.543E-04 0.000E+00 total cpu time spent up to now is 79.4 secs total energy = -216.91594550 Ry Harris-Foulkes estimate = -216.92137090 Ry estimated scf accuracy < 0.03035020 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 1.6 negative rho (up, down): 2.580E-04 0.000E+00 total cpu time spent up to now is 87.4 secs total energy = -216.91868013 Ry Harris-Foulkes estimate = -216.91888661 Ry estimated scf accuracy < 0.00218072 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 2.5 negative rho (up, down): 3.066E-04 0.000E+00 total cpu time spent up to now is 97.0 secs total energy = -216.91894546 Ry Harris-Foulkes estimate = -216.91898794 Ry estimated scf accuracy < 0.00053091 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.0 negative rho (up, down): 2.779E-04 0.000E+00 total cpu time spent up to now is 105.6 secs total energy = -216.91898673 Ry Harris-Foulkes estimate = -216.91900291 Ry estimated scf accuracy < 0.00005304 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.3 negative rho (up, down): 2.749E-04 0.000E+00 total cpu time spent up to now is 116.2 secs total energy = -216.91900007 Ry Harris-Foulkes estimate = -216.91900089 Ry estimated scf accuracy < 0.00000845 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 1.8 negative rho (up, down): 2.636E-04 0.000E+00 total cpu time spent up to now is 124.3 secs total energy = -216.91900348 Ry Harris-Foulkes estimate = -216.91900200 Ry estimated scf accuracy < 0.00000457 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.0 negative rho (up, down): 2.611E-04 0.000E+00 total cpu time spent up to now is 131.9 secs total energy = -216.91900424 Ry Harris-Foulkes estimate = -216.91900394 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.5 negative rho (up, down): 2.563E-04 0.000E+00 total cpu time spent up to now is 141.6 secs total energy = -216.91900513 Ry Harris-Foulkes estimate = -216.91900433 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 negative rho (up, down): 2.535E-04 0.000E+00 total cpu time spent up to now is 150.7 secs total energy = -216.91900565 Ry Harris-Foulkes estimate = -216.91900514 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 2.4 negative rho (up, down): 2.490E-04 0.000E+00 total cpu time spent up to now is 159.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4181 PWs) bands (ev): -70.8702 -70.8702 -42.8788 -42.8788 -41.9196 -41.9196 -41.7243 -41.7243 -12.5599 -12.5599 -11.1501 -11.1501 -3.4053 -3.4053 -1.9646 -1.9646 -1.8142 -1.8142 0.0032 0.0032 0.6282 0.6282 0.7646 0.7646 1.1319 1.1319 1.3651 1.3651 1.5272 1.5272 4.0367 4.0367 4.0595 4.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1055 ( 4162 PWs) bands (ev): -70.8702 -70.8702 -42.8787 -42.8787 -41.9195 -41.9195 -41.7243 -41.7243 -12.5599 -12.5599 -11.1501 -11.1501 -3.4046 -3.4046 -1.9646 -1.9646 -1.8141 -1.8141 -0.0022 -0.0022 0.6282 0.6282 0.7647 0.7647 1.1318 1.1318 1.3651 1.3651 1.5303 1.5303 4.0367 4.0367 4.0595 4.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1622-0.0081 ( 4163 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1654 -3.1654 -2.3662 -2.3662 -1.7645 -1.7645 -0.4777 -0.4777 0.1958 0.1958 0.3477 0.3477 0.9702 0.9702 1.6760 1.6760 1.8906 1.8906 3.3502 3.3502 3.8815 3.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1622 0.0975 ( 4158 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1649 -3.1649 -2.3664 -2.3664 -1.7645 -1.7645 -0.4777 -0.4777 0.1958 0.1958 0.3438 0.3438 0.9705 0.9705 1.6760 1.6760 1.8932 1.8932 3.3499 3.3499 3.8816 3.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1622-0.1136 ( 4151 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1648 -3.1648 -2.3664 -2.3664 -1.7645 -1.7645 -0.4777 -0.4777 0.1957 0.1957 0.3433 0.3433 0.9704 0.9704 1.6760 1.6760 1.8940 1.8940 3.3473 3.3473 3.8815 3.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243-0.0161 ( 4151 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9343 -41.9343 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0834 -3.0834 -2.6774 -2.6774 -2.0337 -2.0337 -1.6202 -1.6202 -0.2691 -0.2691 0.0869 0.0869 0.8000 0.8000 1.6573 1.6573 1.9206 1.9206 3.2494 3.2494 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243 0.0894 ( 4149 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9343 -41.9343 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0835 -3.0835 -2.6774 -2.6774 -2.0333 -2.0333 -1.6202 -1.6202 -0.2691 -0.2691 0.0859 0.0859 0.8001 0.8001 1.6573 1.6573 1.9202 1.9202 3.2514 3.2514 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243-0.1217 ( 4147 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9342 -41.9342 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0836 -3.0836 -2.6772 -2.6772 -2.0334 -2.0334 -1.6202 -1.6202 -0.2691 -0.2691 0.0862 0.0862 0.7996 0.7996 1.6573 1.6573 1.9215 1.9215 3.2454 3.2454 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4865-0.0242 ( 4165 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0100 -4.0100 -2.9619 -2.9619 -1.7285 -1.7285 -1.6017 -1.6017 -0.6720 -0.6720 -0.2883 -0.2883 0.7109 0.7109 1.3211 1.3211 1.7359 1.7359 3.8119 3.8119 3.9438 3.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2177 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4865 0.0813 ( 4172 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0101 -4.0101 -2.9620 -2.9620 -1.7283 -1.7283 -1.6017 -1.6017 -0.6720 -0.6720 -0.2883 -0.2883 0.7109 0.7109 1.3211 1.3211 1.7358 1.7358 3.8133 3.8133 3.9445 3.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2180 0.2180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4865-0.1297 ( 4163 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0101 -4.0101 -2.9620 -2.9620 -1.7283 -1.7283 -1.6017 -1.6017 -0.6717 -0.6717 -0.2883 -0.2883 0.7108 0.7108 1.3211 1.3211 1.7359 1.7359 3.8120 3.8120 3.9438 3.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0768-0.0081 ( 4163 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1654 -3.1654 -2.3662 -2.3662 -1.7645 -1.7645 -0.4777 -0.4777 0.1958 0.1958 0.3477 0.3477 0.9702 0.9702 1.6760 1.6760 1.8906 1.8906 3.3502 3.3502 3.8815 3.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0768 0.0975 ( 4158 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1649 -3.1649 -2.3664 -2.3664 -1.7645 -1.7645 -0.4777 -0.4777 0.1958 0.1958 0.3438 0.3438 0.9705 0.9705 1.6760 1.6760 1.8932 1.8932 3.3499 3.3499 3.8816 3.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0768-0.1136 ( 4151 PWs) bands (ev): -70.8697 -70.8697 -42.8816 -42.8816 -41.9241 -41.9241 -41.7245 -41.7245 -12.3354 -12.3354 -11.0641 -11.0641 -3.1648 -3.1648 -2.3664 -2.3664 -1.7645 -1.7645 -0.4777 -0.4777 0.1957 0.1957 0.3433 0.3433 0.9704 0.9704 1.6760 1.6760 1.8940 1.8940 3.3473 3.3473 3.8815 3.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0854-0.0161 ( 4162 PWs) bands (ev): -70.8696 -70.8696 -42.8820 -42.8820 -41.9247 -41.9247 -41.7245 -41.7245 -12.3194 -12.3194 -11.0524 -11.0524 -3.1523 -3.1523 -2.3072 -2.3072 -1.8877 -1.8877 -0.3354 -0.3354 0.0126 0.0126 0.3908 0.3908 1.0621 1.0621 1.5683 1.5683 1.8806 1.8806 3.3672 3.3672 3.8699 3.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0854 0.0894 ( 4147 PWs) bands (ev): -70.8696 -70.8696 -42.8820 -42.8820 -41.9246 -41.9246 -41.7244 -41.7244 -12.3194 -12.3194 -11.0524 -11.0524 -3.1519 -3.1519 -2.3073 -2.3073 -1.8876 -1.8876 -0.3354 -0.3354 0.0126 0.0126 0.3876 0.3876 1.0621 1.0621 1.5683 1.5683 1.8837 1.8837 3.3638 3.3638 3.8699 3.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0854-0.1217 ( 4172 PWs) bands (ev): -70.8696 -70.8696 -42.8821 -42.8821 -41.9247 -41.9247 -41.7245 -41.7245 -12.3194 -12.3194 -11.0524 -11.0524 -3.1516 -3.1516 -2.3074 -2.3074 -1.8877 -1.8877 -0.3355 -0.3355 0.0126 0.0126 0.3860 0.3860 1.0623 1.0623 1.5683 1.5683 1.8838 1.8838 3.3656 3.3656 3.8699 3.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.0242 ( 4170 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7247 -41.7247 -11.8976 -11.8976 -10.9046 -10.9046 -2.8119 -2.8119 -2.7423 -2.7423 -1.9013 -1.9013 -1.4079 -1.4079 -0.7094 -0.7094 0.3794 0.3794 1.0362 1.0362 1.6724 1.6724 1.9579 1.9579 3.3570 3.3570 3.4072 3.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.0813 ( 4172 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7247 -41.7247 -11.8976 -11.8976 -10.9047 -10.9047 -2.8121 -2.8121 -2.7420 -2.7420 -1.9013 -1.9013 -1.4078 -1.4078 -0.7094 -0.7094 0.3784 0.3784 1.0364 1.0364 1.6717 1.6717 1.9591 1.9591 3.3573 3.3573 3.4050 3.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.1297 ( 4165 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7246 -41.7246 -11.8976 -11.8976 -10.9047 -10.9047 -2.8121 -2.8121 -2.7419 -2.7419 -1.9012 -1.9012 -1.4078 -1.4078 -0.7094 -0.7094 0.3777 0.3777 1.0364 1.0364 1.6714 1.6714 1.9597 1.9597 3.3585 3.3585 3.4025 3.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4098-0.0323 ( 4164 PWs) bands (ev): -70.8677 -70.8677 -42.8929 -42.8929 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4420 -3.4420 -2.9476 -2.9476 -1.8338 -1.8338 -1.7391 -1.7391 -1.1212 -1.1212 -0.3534 -0.3534 1.0882 1.0882 1.5870 1.5870 1.7677 1.7677 3.2102 3.2102 3.8446 3.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4098 0.0732 ( 4176 PWs) bands (ev): -70.8677 -70.8677 -42.8930 -42.8930 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4421 -3.4421 -2.9476 -2.9476 -1.8335 -1.8335 -1.7391 -1.7391 -1.1212 -1.1212 -0.3536 -0.3536 1.0884 1.0884 1.5869 1.5869 1.7673 1.7673 3.2115 3.2115 3.8447 3.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4098-0.1378 ( 4165 PWs) bands (ev): -70.8677 -70.8677 -42.8929 -42.8929 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4421 -3.4421 -2.9476 -2.9476 -1.8334 -1.8334 -1.7391 -1.7391 -1.1212 -1.1212 -0.3535 -0.3535 1.0883 1.0883 1.5867 1.5867 1.7675 1.7675 3.2114 3.2114 3.8428 3.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5633 0.0161 ( 4172 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7250 -41.7250 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9898 -2.9898 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8349 -0.8349 1.1231 1.1231 1.3604 1.3604 1.6717 1.6717 3.4480 3.4480 3.8549 3.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5633 0.1217 ( 4177 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7251 -41.7251 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9899 -2.9899 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8348 -0.8348 1.1230 1.1230 1.3604 1.3604 1.6716 1.6716 3.4482 3.4482 3.8556 3.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5633-0.0894 ( 4176 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7251 -41.7251 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9899 -2.9899 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8348 -0.8348 1.1230 1.1230 1.3604 1.3604 1.6716 1.6716 3.4483 3.4483 3.8558 3.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4011 0.0081 ( 4159 PWs) bands (ev): -70.8679 -70.8679 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3540 -3.3540 -2.8759 -2.8759 -1.9089 -1.9089 -1.7394 -1.7394 -1.1422 -1.1422 -0.3174 -0.3174 1.0647 1.0647 1.5147 1.5147 1.7897 1.7897 3.2628 3.2628 3.7321 3.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4011 0.1136 ( 4159 PWs) bands (ev): -70.8679 -70.8679 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3541 -3.3541 -2.8760 -2.8760 -1.9086 -1.9086 -1.7394 -1.7394 -1.1422 -1.1422 -0.3175 -0.3175 1.0647 1.0647 1.5146 1.5146 1.7896 1.7896 3.2636 3.2636 3.7298 3.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4011-0.0975 ( 4154 PWs) bands (ev): -70.8678 -70.8678 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3541 -3.3541 -2.8760 -2.8760 -1.9085 -1.9085 -1.7394 -1.7394 -1.1422 -1.1422 -0.3176 -0.3176 1.0648 1.0648 1.5148 1.5148 1.7892 1.7892 3.2644 3.2644 3.7312 3.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2389 0.0000 ( 4139 PWs) bands (ev): -70.8689 -70.8689 -42.8861 -42.8861 -41.9310 -41.9310 -41.7248 -41.7248 -11.9420 -11.9420 -10.9293 -10.9293 -2.7786 -2.7786 -2.7556 -2.7556 -1.8644 -1.8644 -1.3616 -1.3616 -0.7044 -0.7044 0.3700 0.3700 1.0052 1.0052 1.7323 1.7323 1.9331 1.9331 3.3233 3.3233 3.3665 3.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2389 0.1055 ( 4145 PWs) bands (ev): -70.8689 -70.8689 -42.8861 -42.8861 -41.9311 -41.9311 -41.7248 -41.7248 -11.9420 -11.9420 -10.9293 -10.9293 -2.7783 -2.7783 -2.7557 -2.7557 -1.8644 -1.8644 -1.3615 -1.3615 -0.7044 -0.7044 0.3684 0.3684 1.0053 1.0053 1.7315 1.7315 1.9346 1.9346 3.3245 3.3245 3.3625 3.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2389-0.1055 ( 4145 PWs) bands (ev): -70.8689 -70.8689 -42.8861 -42.8861 -41.9311 -41.9311 -41.7248 -41.7248 -11.9420 -11.9420 -10.9293 -10.9293 -2.7783 -2.7783 -2.7557 -2.7557 -1.8644 -1.8644 -1.3615 -1.3615 -0.7044 -0.7044 0.3684 0.3684 1.0053 1.0053 1.7315 1.7315 1.9346 1.9346 3.3245 3.3245 3.3625 3.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1535-0.0161 ( 4151 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9343 -41.9343 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0834 -3.0834 -2.6774 -2.6774 -2.0337 -2.0337 -1.6202 -1.6202 -0.2691 -0.2691 0.0869 0.0869 0.8000 0.8000 1.6573 1.6573 1.9206 1.9206 3.2494 3.2494 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1535 0.0894 ( 4149 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9343 -41.9343 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0835 -3.0835 -2.6774 -2.6774 -2.0333 -2.0333 -1.6202 -1.6202 -0.2691 -0.2691 0.0859 0.0859 0.8001 0.8001 1.6573 1.6573 1.9202 1.9202 3.2514 3.2514 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1535-0.1217 ( 4147 PWs) bands (ev): -70.8685 -70.8685 -42.8882 -42.8882 -41.9342 -41.9342 -41.7248 -41.7248 -11.7473 -11.7473 -10.8741 -10.8741 -3.0836 -3.0836 -2.6772 -2.6772 -2.0334 -2.0334 -1.6202 -1.6202 -0.2691 -0.2691 0.0862 0.0862 0.7996 0.7996 1.6573 1.6573 1.9215 1.9215 3.2454 3.2454 3.8067 3.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0087-0.0242 ( 4170 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7247 -41.7247 -11.8976 -11.8976 -10.9046 -10.9046 -2.8119 -2.8119 -2.7423 -2.7423 -1.9013 -1.9013 -1.4079 -1.4079 -0.7094 -0.7094 0.3794 0.3794 1.0362 1.0362 1.6724 1.6724 1.9579 1.9579 3.3570 3.3570 3.4072 3.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0087 0.0813 ( 4172 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7247 -41.7247 -11.8976 -11.8976 -10.9047 -10.9047 -2.8121 -2.8121 -2.7420 -2.7420 -1.9013 -1.9013 -1.4078 -1.4078 -0.7094 -0.7094 0.3784 0.3784 1.0364 1.0364 1.6717 1.6717 1.9591 1.9591 3.3573 3.3573 3.4050 3.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0087-0.1297 ( 4165 PWs) bands (ev): -70.8687 -70.8687 -42.8871 -42.8871 -41.9324 -41.9324 -41.7246 -41.7246 -11.8976 -11.8976 -10.9047 -10.9047 -2.8121 -2.8121 -2.7419 -2.7419 -1.9012 -1.9012 -1.4078 -1.4078 -0.7094 -0.7094 0.3777 0.3777 1.0364 1.0364 1.6714 1.6714 1.9597 1.9597 3.3585 3.3585 3.4025 3.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1708-0.0323 ( 4185 PWs) bands (ev): -70.8682 -70.8682 -42.8896 -42.8896 -41.9362 -41.9362 -41.7247 -41.7247 -11.6893 -11.6893 -10.8307 -10.8307 -3.0480 -3.0480 -2.6276 -2.6276 -1.9885 -1.9885 -1.7801 -1.7801 -0.5248 -0.5248 0.1601 0.1601 0.8798 0.8798 1.5907 1.5907 1.9339 1.9339 3.2868 3.2868 3.7905 3.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1708 0.0732 ( 4187 PWs) bands (ev): -70.8682 -70.8682 -42.8896 -42.8896 -41.9362 -41.9362 -41.7246 -41.7246 -11.6893 -11.6893 -10.8307 -10.8307 -3.0481 -3.0481 -2.6273 -2.6273 -1.9885 -1.9885 -1.7801 -1.7801 -0.5248 -0.5248 0.1602 0.1602 0.8794 0.8794 1.5907 1.5907 1.9354 1.9354 3.2808 3.2808 3.7904 3.7904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1708-0.1378 ( 4180 PWs) bands (ev): -70.8682 -70.8682 -42.8896 -42.8896 -41.9362 -41.9362 -41.7246 -41.7246 -11.6893 -11.6893 -10.8307 -10.8307 -3.0481 -3.0481 -2.6273 -2.6273 -1.9882 -1.9882 -1.7801 -1.7801 -0.5248 -0.5248 0.1593 0.1593 0.8796 0.8796 1.5907 1.5907 1.9347 1.9347 3.2834 3.2834 3.7905 3.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3330-0.0404 ( 4181 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8540 -1.8540 -1.8145 -1.8145 -1.2616 -1.2616 -0.3136 -0.3136 1.0971 1.0971 1.5412 1.5412 1.8141 1.8141 3.2317 3.2317 3.8381 3.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3330 0.0652 ( 4173 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8541 -1.8541 -1.8144 -1.8144 -1.2616 -1.2616 -0.3135 -0.3135 1.0970 1.0970 1.5411 1.5411 1.8146 1.8146 3.2312 3.2312 3.8368 3.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3330-0.1459 ( 4184 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8539 -1.8539 -1.8143 -1.8143 -1.2616 -1.2616 -0.3138 -0.3138 1.0971 1.0971 1.5410 1.5410 1.8141 1.8141 3.2325 3.2325 3.8360 3.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6400 0.0081 ( 4187 PWs) bands (ev): -70.8670 -70.8670 -42.8967 -42.8967 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5209 -2.5209 -1.6332 -1.6332 -1.3382 -1.3382 -0.9658 -0.9658 1.2781 1.2781 1.5523 1.5523 1.7100 1.7100 3.1381 3.1381 3.6784 3.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8681 0.8681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6400 0.1136 ( 4181 PWs) bands (ev): -70.8670 -70.8670 -42.8966 -42.8966 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5209 -2.5209 -1.6332 -1.6332 -1.3382 -1.3382 -0.9658 -0.9658 1.2782 1.2782 1.5523 1.5523 1.7099 1.7099 3.1382 3.1382 3.6788 3.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6400-0.0975 ( 4181 PWs) bands (ev): -70.8670 -70.8670 -42.8967 -42.8967 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5208 -2.5208 -1.6332 -1.6332 -1.3380 -1.3380 -0.9658 -0.9658 1.2782 1.2782 1.5524 1.5524 1.7098 1.7098 3.1387 3.1387 3.6785 3.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4779-0.0000 ( 4177 PWs) bands (ev): -70.8672 -70.8672 -42.8959 -42.8959 -41.9461 -41.9461 -41.7252 -41.7252 -10.8758 -10.8758 -10.6627 -10.6627 -3.3113 -3.3113 -3.1032 -3.1032 -2.5768 -2.5768 -1.5481 -1.5481 -1.4357 -1.4357 -0.9343 -0.9343 1.2916 1.2916 1.4562 1.4562 1.7381 1.7381 3.1703 3.1703 3.6115 3.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7088 0.7088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4779 0.1055 ( 4175 PWs) bands (ev): -70.8672 -70.8672 -42.8959 -42.8959 -41.9461 -41.9461 -41.7252 -41.7252 -10.8758 -10.8758 -10.6627 -10.6627 -3.3113 -3.3113 -3.1032 -3.1032 -2.5768 -2.5768 -1.5481 -1.5481 -1.4356 -1.4356 -0.9343 -0.9343 1.2916 1.2916 1.4563 1.4563 1.7379 1.7379 3.1709 3.1709 3.6114 3.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4779-0.1055 ( 4175 PWs) bands (ev): -70.8672 -70.8672 -42.8959 -42.8959 -41.9461 -41.9461 -41.7252 -41.7252 -10.8758 -10.8758 -10.6627 -10.6627 -3.3113 -3.3113 -3.1032 -3.1032 -2.5768 -2.5768 -1.5481 -1.5481 -1.4356 -1.4356 -0.9343 -0.9343 1.2916 1.2916 1.4563 1.4563 1.7379 1.7379 3.1709 3.1709 3.6114 3.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3157-0.0081 ( 4159 PWs) bands (ev): -70.8679 -70.8679 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3540 -3.3540 -2.8759 -2.8759 -1.9089 -1.9089 -1.7394 -1.7394 -1.1422 -1.1422 -0.3174 -0.3174 1.0647 1.0647 1.5147 1.5147 1.7897 1.7897 3.2628 3.2628 3.7321 3.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3157 0.0975 ( 4154 PWs) bands (ev): -70.8678 -70.8678 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3541 -3.3541 -2.8760 -2.8760 -1.9085 -1.9085 -1.7394 -1.7394 -1.1422 -1.1422 -0.3176 -0.3176 1.0648 1.0648 1.5148 1.5148 1.7892 1.7892 3.2644 3.2644 3.7312 3.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3157-0.1136 ( 4159 PWs) bands (ev): -70.8679 -70.8679 -42.8921 -42.8921 -41.9404 -41.9404 -41.7250 -41.7250 -11.3182 -11.3182 -10.7615 -10.7615 -3.3541 -3.3541 -2.8760 -2.8760 -1.9086 -1.9086 -1.7394 -1.7394 -1.1422 -1.1422 -0.3175 -0.3175 1.0647 1.0647 1.5146 1.5146 1.7896 1.7896 3.2636 3.2636 3.7298 3.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2303-0.0242 ( 4165 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0100 -4.0100 -2.9619 -2.9619 -1.7285 -1.7285 -1.6017 -1.6017 -0.6720 -0.6720 -0.2883 -0.2883 0.7109 0.7109 1.3211 1.3211 1.7359 1.7359 3.8119 3.8119 3.9438 3.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2177 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2303 0.0813 ( 4172 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0101 -4.0101 -2.9620 -2.9620 -1.7283 -1.7283 -1.6017 -1.6017 -0.6720 -0.6720 -0.2883 -0.2883 0.7109 0.7109 1.3211 1.3211 1.7358 1.7358 3.8133 3.8133 3.9445 3.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2180 0.2180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2303-0.1297 ( 4163 PWs) bands (ev): -70.8676 -70.8676 -42.8936 -42.8936 -41.9425 -41.9425 -41.7249 -41.7249 -11.0927 -11.0927 -10.7871 -10.7871 -4.0101 -4.0101 -2.9620 -2.9620 -1.7283 -1.7283 -1.6017 -1.6017 -0.6717 -0.6717 -0.2883 -0.2883 0.7108 0.7108 1.3211 1.3211 1.7359 1.7359 3.8120 3.8120 3.9438 3.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0681-0.0323 ( 4164 PWs) bands (ev): -70.8677 -70.8677 -42.8929 -42.8929 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4420 -3.4420 -2.9476 -2.9476 -1.8338 -1.8338 -1.7391 -1.7391 -1.1212 -1.1212 -0.3534 -0.3534 1.0882 1.0882 1.5870 1.5870 1.7677 1.7677 3.2102 3.2102 3.8446 3.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0681 0.0732 ( 4176 PWs) bands (ev): -70.8677 -70.8677 -42.8930 -42.8930 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4421 -3.4421 -2.9476 -2.9476 -1.8335 -1.8335 -1.7391 -1.7391 -1.1212 -1.1212 -0.3536 -0.3536 1.0884 1.0884 1.5869 1.5869 1.7673 1.7673 3.2115 3.2115 3.8447 3.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0681-0.1378 ( 4165 PWs) bands (ev): -70.8677 -70.8677 -42.8929 -42.8929 -41.9415 -41.9415 -41.7249 -41.7249 -11.2613 -11.2613 -10.7535 -10.7535 -3.4421 -3.4421 -2.9476 -2.9476 -1.8334 -1.8334 -1.7391 -1.7391 -1.1212 -1.1212 -0.3535 -0.3535 1.0883 1.0883 1.5867 1.5867 1.7675 1.7675 3.2114 3.2114 3.8428 3.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0941-0.0404 ( 4181 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8540 -1.8540 -1.8145 -1.8145 -1.2616 -1.2616 -0.3136 -0.3136 1.0971 1.0971 1.5412 1.5412 1.8141 1.8141 3.2317 3.2317 3.8381 3.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0941 0.0652 ( 4173 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8541 -1.8541 -1.8144 -1.8144 -1.2616 -1.2616 -0.3135 -0.3135 1.0970 1.0970 1.5411 1.5411 1.8146 1.8146 3.2312 3.2312 3.8368 3.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0941-0.1459 ( 4184 PWs) bands (ev): -70.8675 -70.8675 -42.8939 -42.8939 -41.9428 -41.9428 -41.7248 -41.7248 -11.2230 -11.2230 -10.7145 -10.7145 -3.3638 -3.3638 -2.9637 -2.9637 -1.8539 -1.8539 -1.8143 -1.8143 -1.2616 -1.2616 -0.3138 -0.3138 1.0971 1.0971 1.5410 1.5410 1.8141 1.8141 3.2325 3.2325 3.8360 3.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2562-0.0484 ( 4191 PWs) bands (ev): -70.8671 -70.8671 -42.8958 -42.8958 -41.9454 -41.9454 -41.7248 -41.7248 -10.9983 -10.9983 -10.7006 -10.7006 -3.9674 -3.9674 -2.9799 -2.9799 -1.8232 -1.8232 -1.7319 -1.7319 -0.6225 -0.6225 -0.5084 -0.5084 0.7691 0.7691 1.3363 1.3363 1.7902 1.7902 3.8766 3.8766 3.9074 3.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2562 0.0571 ( 4171 PWs) bands (ev): -70.8671 -70.8671 -42.8957 -42.8957 -41.9454 -41.9454 -41.7247 -41.7247 -10.9983 -10.9983 -10.7006 -10.7006 -3.9674 -3.9674 -2.9799 -2.9799 -1.8231 -1.8231 -1.7321 -1.7321 -0.6225 -0.6225 -0.5081 -0.5081 0.7690 0.7690 1.3363 1.3363 1.7904 1.7904 3.8765 3.8765 3.9053 3.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2562-0.1540 ( 4175 PWs) bands (ev): -70.8671 -70.8671 -42.8957 -42.8957 -41.9454 -41.9454 -41.7247 -41.7247 -10.9983 -10.9983 -10.7006 -10.7006 -3.9674 -3.9674 -2.9799 -2.9799 -1.8231 -1.8231 -1.7318 -1.7318 -0.6225 -0.6225 -0.5083 -0.5083 0.7690 0.7690 1.3363 1.3363 1.7903 1.7903 3.8766 3.8766 3.9065 3.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7168-0.0000 ( 4194 PWs) bands (ev): -70.8669 -70.8669 -42.8969 -42.8969 -41.9473 -41.9473 -41.7249 -41.7249 -10.7720 -10.7720 -10.7155 -10.7155 -3.9469 -3.9469 -3.0228 -3.0228 -1.8315 -1.8315 -1.8025 -1.8025 -1.2609 -1.2609 -0.6886 -0.6886 1.1035 1.1035 1.4079 1.4079 1.7181 1.7181 3.4600 3.4600 3.8797 3.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7168 0.1055 ( 4185 PWs) bands (ev): -70.8669 -70.8669 -42.8969 -42.8969 -41.9473 -41.9473 -41.7248 -41.7248 -10.7720 -10.7720 -10.7155 -10.7155 -3.9469 -3.9469 -3.0228 -3.0228 -1.8315 -1.8315 -1.8025 -1.8025 -1.2610 -1.2610 -0.6884 -0.6884 1.1035 1.1035 1.4079 1.4079 1.7180 1.7180 3.4601 3.4601 3.8795 3.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7168-0.1055 ( 4185 PWs) bands (ev): -70.8669 -70.8669 -42.8969 -42.8969 -41.9473 -41.9473 -41.7248 -41.7248 -10.7720 -10.7720 -10.7155 -10.7155 -3.9469 -3.9469 -3.0228 -3.0228 -1.8315 -1.8315 -1.8025 -1.8025 -1.2610 -1.2610 -0.6884 -0.6884 1.1035 1.1035 1.4079 1.4079 1.7180 1.7180 3.4601 3.4601 3.8795 3.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5546-0.0081 ( 4187 PWs) bands (ev): -70.8670 -70.8670 -42.8967 -42.8967 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5209 -2.5209 -1.6332 -1.6332 -1.3382 -1.3382 -0.9658 -0.9658 1.2781 1.2781 1.5523 1.5523 1.7100 1.7100 3.1381 3.1381 3.6784 3.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8681 0.8681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5546 0.0975 ( 4181 PWs) bands (ev): -70.8670 -70.8670 -42.8967 -42.8967 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5208 -2.5208 -1.6332 -1.6332 -1.3380 -1.3380 -0.9658 -0.9658 1.2782 1.2782 1.5524 1.5524 1.7098 1.7098 3.1387 3.1387 3.6785 3.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5546-0.1136 ( 4181 PWs) bands (ev): -70.8670 -70.8670 -42.8966 -42.8966 -41.9472 -41.9472 -41.7251 -41.7251 -10.7994 -10.7994 -10.6680 -10.6680 -3.4188 -3.4188 -3.1350 -3.1350 -2.5209 -2.5209 -1.6332 -1.6332 -1.3382 -1.3382 -0.9658 -0.9658 1.2782 1.2782 1.5523 1.5523 1.7099 1.7099 3.1382 3.1382 3.6788 3.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3925-0.0161 ( 4172 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7250 -41.7250 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9898 -2.9898 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8349 -0.8349 1.1231 1.1231 1.3604 1.3604 1.6717 1.6717 3.4480 3.4480 3.8549 3.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3925 0.0894 ( 4176 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7251 -41.7251 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9899 -2.9899 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8348 -0.8348 1.1230 1.1230 1.3604 1.3604 1.6716 1.6716 3.4483 3.4483 3.8558 3.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3925-0.1217 ( 4177 PWs) bands (ev): -70.8673 -70.8673 -42.8952 -42.8952 -41.9450 -41.9450 -41.7251 -41.7251 -10.8597 -10.8597 -10.7807 -10.7807 -3.9631 -3.9631 -2.9899 -2.9899 -1.7916 -1.7916 -1.6505 -1.6505 -1.0783 -1.0783 -0.8348 -0.8348 1.1230 1.1230 1.3604 1.3604 1.6716 1.6716 3.4482 3.4482 3.8556 3.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3037 ev ! total energy = -216.91900640 Ry Harris-Foulkes estimate = -216.91900565 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.71623739 Ry hartree contribution = 223.60096849 Ry xc contribution = -32.20670065 Ry ewald contribution = 34.40320090 Ry smearing contrib. (-TS) = -0.00023775 Ry convergence has been achieved in 12 iterations Writing output data file CrS2.save init_run : 8.58s CPU 20.28s WALL ( 1 calls) electrons : 115.87s CPU 118.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 3.84s WALL ( 1 calls) potinit : 0.29s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 93.12s CPU 93.90s WALL ( 13 calls) sum_band : 17.78s CPU 18.15s WALL ( 13 calls) v_of_rho : 0.20s CPU 1.03s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.67s WALL ( 13 calls) newd : 4.57s CPU 4.70s WALL ( 13 calls) mix_rho : 0.50s CPU 1.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.51s WALL ( 1998 calls) cegterg : 85.79s CPU 86.31s WALL ( 962 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.91s WALL ( 962 calls) addusdens : 2.30s CPU 2.30s WALL ( 13 calls) Called by *egterg: h_psi : 55.84s CPU 57.66s WALL ( 3072 calls) s_psi : 5.99s CPU 6.06s WALL ( 3072 calls) g_psi : 0.09s CPU 0.12s WALL ( 2036 calls) cdiaghg : 11.81s CPU 11.57s WALL ( 2924 calls) cegterg:over : 5.68s CPU 5.03s WALL ( 2036 calls) cegterg:upda : 0.50s CPU 1.15s WALL ( 2036 calls) cegterg:last : 0.28s CPU 0.68s WALL ( 962 calls) Called by h_psi: h_psi:vloc : 44.93s CPU 45.89s WALL ( 3072 calls) h_psi:vnl : 10.83s CPU 11.59s WALL ( 3072 calls) add_vuspsi : 3.40s CPU 4.65s WALL ( 3072 calls) General routines calbec : 10.35s CPU 9.42s WALL ( 4034 calls) fft : 0.82s CPU 1.47s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 51.94s CPU 52.01s WALL ( 374996 calls) interpolate : 0.15s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 35.36s CPU 34.50s WALL ( 375497 calls) PWSCF : 2m13.98s CPU 3m 4.58s WALL This run was terminated on: 14: 3:37 31May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=