Program PWSCF v.5.0.2 (svn rev. 10833) starts on 2Apr2014 at 12: 7:37 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 & OpenMP), running on 8 processor cores Number of MPI processes: 8 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 8 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 438 173 50 19008 4800 742 Max 439 174 51 19009 4812 745 Sum 3505 1389 401 152065 38445 5943 Generating pointlists ... new r_m : 0.2887 (alat units) 2.0737 (a.u.) for type 1 new r_m : 0.2887 (alat units) 2.0737 (a.u.) for type 2 bravais-lattice index = 6 lattice parameter (alat) = 7.1828 a.u. unit-cell volume = 362.9822 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 850.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) nstep = 300 celldm(1)= 7.182849 celldm(2)= 0.000000 celldm(3)= 0.979479 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.979479 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.020951 ) PseudoPot. # 1 for Co read from file: /home/mutlusan/Desktop/CoPt/pseudos/Co.pbe-sp-van.UPF MD5 check sum: afef375559d1235bfdbb9ff0babda7dc Pseudo is Ultrasoft, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 549 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for pt read from file: /home/mutlusan/Desktop/CoPt/pseudos/Pt.pbe-n-van.UPF MD5 check sum: 754de10c04a454cb9ba3851d10d6a70c Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 985 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Pt 10.00 195.08000 pt( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 Pt 0.000 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 Pt tau( 3) = ( 0.5000000 0.0000000 0.4897395 ) 4 Pt tau( 4) = ( 0.0000000 0.5000000 0.4897395 ) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0638094), wk = 0.0156250 k( 2) = ( 0.0625000 0.0625000 0.1914283), wk = 0.0156250 k( 3) = ( 0.0625000 0.0625000 0.3190471), wk = 0.0156250 k( 4) = ( 0.0625000 0.0625000 0.4466660), wk = 0.0156250 k( 5) = ( 0.0625000 0.1875000 0.0638094), wk = 0.0312500 k( 6) = ( 0.0625000 0.1875000 0.1914283), wk = 0.0312500 k( 7) = ( 0.0625000 0.1875000 0.3190471), wk = 0.0312500 k( 8) = ( 0.0625000 0.1875000 0.4466660), wk = 0.0312500 k( 9) = ( 0.0625000 0.3125000 0.0638094), wk = 0.0312500 k( 10) = ( 0.0625000 0.3125000 0.1914283), wk = 0.0312500 k( 11) = ( 0.0625000 0.3125000 0.3190471), wk = 0.0312500 k( 12) = ( 0.0625000 0.3125000 0.4466660), wk = 0.0312500 k( 13) = ( 0.0625000 0.4375000 0.0638094), wk = 0.0312500 k( 14) = ( 0.0625000 0.4375000 0.1914283), wk = 0.0312500 k( 15) = ( 0.0625000 0.4375000 0.3190471), wk = 0.0312500 k( 16) = ( 0.0625000 0.4375000 0.4466660), wk = 0.0312500 k( 17) = ( 0.1875000 0.1875000 0.0638094), wk = 0.0156250 k( 18) = ( 0.1875000 0.1875000 0.1914283), wk = 0.0156250 k( 19) = ( 0.1875000 0.1875000 0.3190471), wk = 0.0156250 k( 20) = ( 0.1875000 0.1875000 0.4466660), wk = 0.0156250 k( 21) = ( 0.1875000 0.3125000 0.0638094), wk = 0.0312500 k( 22) = ( 0.1875000 0.3125000 0.1914283), wk = 0.0312500 k( 23) = ( 0.1875000 0.3125000 0.3190471), wk = 0.0312500 k( 24) = ( 0.1875000 0.3125000 0.4466660), wk = 0.0312500 k( 25) = ( 0.1875000 0.4375000 0.0638094), wk = 0.0312500 k( 26) = ( 0.1875000 0.4375000 0.1914283), wk = 0.0312500 k( 27) = ( 0.1875000 0.4375000 0.3190471), wk = 0.0312500 k( 28) = ( 0.1875000 0.4375000 0.4466660), wk = 0.0312500 k( 29) = ( 0.3125000 0.3125000 0.0638094), wk = 0.0156250 k( 30) = ( 0.3125000 0.3125000 0.1914283), wk = 0.0156250 k( 31) = ( 0.3125000 0.3125000 0.3190471), wk = 0.0156250 k( 32) = ( 0.3125000 0.3125000 0.4466660), wk = 0.0156250 k( 33) = ( 0.3125000 0.4375000 0.0638094), wk = 0.0312500 k( 34) = ( 0.3125000 0.4375000 0.1914283), wk = 0.0312500 k( 35) = ( 0.3125000 0.4375000 0.3190471), wk = 0.0312500 k( 36) = ( 0.3125000 0.4375000 0.4466660), wk = 0.0312500 k( 37) = ( 0.4375000 0.4375000 0.0638094), wk = 0.0156250 k( 38) = ( 0.4375000 0.4375000 0.1914283), wk = 0.0156250 k( 39) = ( 0.4375000 0.4375000 0.3190471), wk = 0.0156250 k( 40) = ( 0.4375000 0.4375000 0.4466660), wk = 0.0156250 k( 41) = ( 0.0625000 0.0625000 0.0638094), wk = 0.0156250 k( 42) = ( 0.0625000 0.0625000 0.1914283), wk = 0.0156250 k( 43) = ( 0.0625000 0.0625000 0.3190471), wk = 0.0156250 k( 44) = ( 0.0625000 0.0625000 0.4466660), wk = 0.0156250 k( 45) = ( 0.0625000 0.1875000 0.0638094), wk = 0.0312500 k( 46) = ( 0.0625000 0.1875000 0.1914283), wk = 0.0312500 k( 47) = ( 0.0625000 0.1875000 0.3190471), wk = 0.0312500 k( 48) = ( 0.0625000 0.1875000 0.4466660), wk = 0.0312500 k( 49) = ( 0.0625000 0.3125000 0.0638094), wk = 0.0312500 k( 50) = ( 0.0625000 0.3125000 0.1914283), wk = 0.0312500 k( 51) = ( 0.0625000 0.3125000 0.3190471), wk = 0.0312500 k( 52) = ( 0.0625000 0.3125000 0.4466660), wk = 0.0312500 k( 53) = ( 0.0625000 0.4375000 0.0638094), wk = 0.0312500 k( 54) = ( 0.0625000 0.4375000 0.1914283), wk = 0.0312500 k( 55) = ( 0.0625000 0.4375000 0.3190471), wk = 0.0312500 k( 56) = ( 0.0625000 0.4375000 0.4466660), wk = 0.0312500 k( 57) = ( 0.1875000 0.1875000 0.0638094), wk = 0.0156250 k( 58) = ( 0.1875000 0.1875000 0.1914283), wk = 0.0156250 k( 59) = ( 0.1875000 0.1875000 0.3190471), wk = 0.0156250 k( 60) = ( 0.1875000 0.1875000 0.4466660), wk = 0.0156250 k( 61) = ( 0.1875000 0.3125000 0.0638094), wk = 0.0312500 k( 62) = ( 0.1875000 0.3125000 0.1914283), wk = 0.0312500 k( 63) = ( 0.1875000 0.3125000 0.3190471), wk = 0.0312500 k( 64) = ( 0.1875000 0.3125000 0.4466660), wk = 0.0312500 k( 65) = ( 0.1875000 0.4375000 0.0638094), wk = 0.0312500 k( 66) = ( 0.1875000 0.4375000 0.1914283), wk = 0.0312500 k( 67) = ( 0.1875000 0.4375000 0.3190471), wk = 0.0312500 k( 68) = ( 0.1875000 0.4375000 0.4466660), wk = 0.0312500 k( 69) = ( 0.3125000 0.3125000 0.0638094), wk = 0.0156250 k( 70) = ( 0.3125000 0.3125000 0.1914283), wk = 0.0156250 k( 71) = ( 0.3125000 0.3125000 0.3190471), wk = 0.0156250 k( 72) = ( 0.3125000 0.3125000 0.4466660), wk = 0.0156250 k( 73) = ( 0.3125000 0.4375000 0.0638094), wk = 0.0312500 k( 74) = ( 0.3125000 0.4375000 0.1914283), wk = 0.0312500 k( 75) = ( 0.3125000 0.4375000 0.3190471), wk = 0.0312500 k( 76) = ( 0.3125000 0.4375000 0.4466660), wk = 0.0312500 k( 77) = ( 0.4375000 0.4375000 0.0638094), wk = 0.0156250 k( 78) = ( 0.4375000 0.4375000 0.1914283), wk = 0.0156250 k( 79) = ( 0.4375000 0.4375000 0.3190471), wk = 0.0156250 k( 80) = ( 0.4375000 0.4375000 0.4466660), wk = 0.0156250 Dense grid: 152065 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 38445 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 618, 32) NL pseudopotentials 0.58 Mb ( 618, 62) Each V/rho on FFT grid 1.42 Mb ( 46656, 2) Each G-vector array 0.15 Mb ( 19008) G-vector shells 0.04 Mb ( 5638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 618, 256) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.03 Mb ( 62, 32) Arrays for rho mixing 5.70 Mb ( 46656, 8) Initial potential from superposition of free atoms starting charge 53.99907, renormalised to 54.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 15.6855 magn: 4.4962 constr: 0.0000 atom: 2 charge: 15.6854 magn: 4.4964 constr: 0.0000 atom: 3 charge: 7.7694 magn: 0.2234 constr: 0.0000 atom: 4 charge: 7.7694 magn: 0.2234 constr: 0.0000 total cpu time spent up to now is 16.0 secs total energy = -763.65314366 Ry Harris-Foulkes estimate = -763.01161700 Ry estimated scf accuracy < 1.95177627 Ry total magnetization = 6.70 Bohr mag/cell absolute magnetization = 6.83 Bohr mag/cell iteration # 2 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 15.9381 magn: 3.3711 constr: 0.0000 atom: 2 charge: 15.9366 magn: 3.3726 constr: 0.0000 atom: 3 charge: 7.7390 magn: 0.2999 constr: 0.0000 atom: 4 charge: 7.7390 magn: 0.2999 constr: 0.0000 total cpu time spent up to now is 27.0 secs total energy = -763.66226314 Ry Harris-Foulkes estimate = -763.99195929 Ry estimated scf accuracy < 1.24481825 Ry total magnetization = 4.88 Bohr mag/cell absolute magnetization = 5.26 Bohr mag/cell iteration # 3 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 15.7100 magn: 2.8423 constr: 0.0000 atom: 2 charge: 15.7143 magn: 2.8402 constr: 0.0000 atom: 3 charge: 7.9869 magn: 0.2835 constr: 0.0000 atom: 4 charge: 7.9869 magn: 0.2835 constr: 0.0000 total cpu time spent up to now is 39.6 secs total energy = -763.29194994 Ry Harris-Foulkes estimate = -764.57166009 Ry estimated scf accuracy < 4.57595078 Ry total magnetization = 6.51 Bohr mag/cell absolute magnetization = 6.86 Bohr mag/cell iteration # 4 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.9 Magnetic moment per site: atom: 1 charge: 15.8943 magn: 1.8540 constr: 0.0000 atom: 2 charge: 15.8735 magn: 1.8734 constr: 0.0000 atom: 3 charge: 7.7585 magn: 0.3620 constr: 0.0000 atom: 4 charge: 7.7585 magn: 0.3620 constr: 0.0000 total cpu time spent up to now is 52.0 secs total energy = -763.74309741 Ry Harris-Foulkes estimate = -764.26988197 Ry estimated scf accuracy < 2.88617269 Ry total magnetization = 3.67 Bohr mag/cell absolute magnetization = 4.10 Bohr mag/cell iteration # 5 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 15.8503 magn: 1.9042 constr: 0.0000 atom: 2 charge: 15.9110 magn: 1.8518 constr: 0.0000 atom: 3 charge: 7.7633 magn: 0.3660 constr: 0.0000 atom: 4 charge: 7.7633 magn: 0.3660 constr: 0.0000 total cpu time spent up to now is 61.8 secs total energy = -764.06721318 Ry Harris-Foulkes estimate = -764.12108675 Ry estimated scf accuracy < 0.65850514 Ry total magnetization = 5.06 Bohr mag/cell absolute magnetization = 5.43 Bohr mag/cell iteration # 6 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 15.8523 magn: 1.9868 constr: 0.0000 atom: 2 charge: 15.8572 magn: 1.9816 constr: 0.0000 atom: 3 charge: 7.8001 magn: 0.3831 constr: 0.0000 atom: 4 charge: 7.8001 magn: 0.3831 constr: 0.0000 total cpu time spent up to now is 71.0 secs total energy = -764.04192140 Ry Harris-Foulkes estimate = -764.15528742 Ry estimated scf accuracy < 1.89078490 Ry total magnetization = 5.06 Bohr mag/cell absolute magnetization = 5.41 Bohr mag/cell iteration # 7 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 15.8545 magn: 1.9810 constr: 0.0000 atom: 2 charge: 15.8525 magn: 1.9740 constr: 0.0000 atom: 3 charge: 7.8104 magn: 0.3948 constr: 0.0000 atom: 4 charge: 7.8104 magn: 0.3948 constr: 0.0000 total cpu time spent up to now is 79.7 secs total energy = -764.09026092 Ry Harris-Foulkes estimate = -764.09109566 Ry estimated scf accuracy < 0.01113992 Ry total magnetization = 4.65 Bohr mag/cell absolute magnetization = 5.06 Bohr mag/cell iteration # 8 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 15.8533 magn: 1.9985 constr: 0.0000 atom: 2 charge: 15.8550 magn: 1.9949 constr: 0.0000 atom: 3 charge: 7.8172 magn: 0.4043 constr: 0.0000 atom: 4 charge: 7.8172 magn: 0.4043 constr: 0.0000 total cpu time spent up to now is 90.0 secs total energy = -764.09142263 Ry Harris-Foulkes estimate = -764.09138068 Ry estimated scf accuracy < 0.00053017 Ry total magnetization = 4.62 Bohr mag/cell absolute magnetization = 5.03 Bohr mag/cell iteration # 9 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-07, avg # of iterations = 2.6 Magnetic moment per site: atom: 1 charge: 15.8530 magn: 2.0013 constr: 0.0000 atom: 2 charge: 15.8536 magn: 1.9999 constr: 0.0000 atom: 3 charge: 7.8178 magn: 0.4066 constr: 0.0000 atom: 4 charge: 7.8178 magn: 0.4066 constr: 0.0000 total cpu time spent up to now is 101.5 secs total energy = -764.09150383 Ry Harris-Foulkes estimate = -764.09152724 Ry estimated scf accuracy < 0.00021504 Ry total magnetization = 4.63 Bohr mag/cell absolute magnetization = 5.05 Bohr mag/cell iteration # 10 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 15.8529 magn: 2.0006 constr: 0.0000 atom: 2 charge: 15.8528 magn: 2.0003 constr: 0.0000 atom: 3 charge: 7.8172 magn: 0.4078 constr: 0.0000 atom: 4 charge: 7.8172 magn: 0.4078 constr: 0.0000 total cpu time spent up to now is 110.4 secs total energy = -764.09152457 Ry Harris-Foulkes estimate = -764.09152444 Ry estimated scf accuracy < 0.00002057 Ry total magnetization = 4.62 Bohr mag/cell absolute magnetization = 5.05 Bohr mag/cell iteration # 11 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 15.8530 magn: 2.0011 constr: 0.0000 atom: 2 charge: 15.8531 magn: 2.0011 constr: 0.0000 atom: 3 charge: 7.8173 magn: 0.4080 constr: 0.0000 atom: 4 charge: 7.8173 magn: 0.4080 constr: 0.0000 total cpu time spent up to now is 121.0 secs total energy = -764.09152719 Ry Harris-Foulkes estimate = -764.09152746 Ry estimated scf accuracy < 0.00000329 Ry total magnetization = 4.62 Bohr mag/cell absolute magnetization = 5.05 Bohr mag/cell iteration # 12 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 15.8531 magn: 2.0009 constr: 0.0000 atom: 2 charge: 15.8531 magn: 2.0010 constr: 0.0000 atom: 3 charge: 7.8173 magn: 0.4080 constr: 0.0000 atom: 4 charge: 7.8173 magn: 0.4080 constr: 0.0000 total cpu time spent up to now is 130.1 secs total energy = -764.09152756 Ry Harris-Foulkes estimate = -764.09152756 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 4.62 Bohr mag/cell absolute magnetization = 5.05 Bohr mag/cell iteration # 13 ecut= 85.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-10, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 15.8531 magn: 2.0009 constr: 0.0000 atom: 2 charge: 15.8532 magn: 2.0008 constr: 0.0000 atom: 3 charge: 7.8173 magn: 0.4078 constr: 0.0000 atom: 4 charge: 7.8173 magn: 0.4078 constr: 0.0000 total cpu time spent up to now is 139.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0625 0.0625 0.0638 ( 4817 PWs) bands (ev): -76.2150 -76.2012 -41.4928 -41.4897 -41.4285 -41.4254 -41.4212 -41.4082 8.0405 10.6402 11.2357 11.2932 11.7889 11.8282 11.9302 14.0190 14.0921 14.4014 15.3202 15.6233 15.9821 16.1664 16.5409 16.5843 16.5872 16.8118 16.8256 16.9431 17.6618 19.5231 19.7533 19.9693 k = 0.0625 0.0625 0.1914 ( 4814 PWs) bands (ev): -76.2150 -76.2012 -41.4928 -41.4898 -41.4285 -41.4254 -41.4217 -41.4086 8.4038 10.8054 11.3395 11.4409 11.9262 11.9698 12.2646 14.0899 14.2298 14.3439 15.3791 15.4655 15.5691 15.6074 15.9540 16.1481 16.1972 16.5045 16.6348 16.8952 17.8607 18.4728 20.7357 20.7621 k = 0.0625 0.0625 0.3190 ( 4811 PWs) bands (ev): -76.2150 -76.2012 -41.4930 -41.4899 -41.4286 -41.4255 -41.4225 -41.4091 9.0375 11.0694 11.4942 11.6803 12.1737 12.2432 12.8367 13.9801 14.4997 14.5225 14.6813 14.7178 15.2275 15.4521 15.4710 15.6599 16.0548 16.0903 16.2523 16.7897 16.8848 17.9236 22.1421 22.2981 k = 0.0625 0.0625 0.4467 ( 4815 PWs) bands (ev): -76.2149 -76.2012 -41.4931 -41.4900 -41.4286 -41.4255 -41.4230 -41.4094 9.6435 11.2873 11.6215 11.8591 12.4263 12.5548 13.3885 13.8344 14.0187 14.1234 14.6149 14.8164 14.8803 15.1898 15.3209 15.4109 15.7532 15.8347 15.8771 16.0812 16.6994 17.9419 23.5022 23.8174 k = 0.0625 0.1875 0.0638 ( 4812 PWs) bands (ev): -76.2140 -76.2023 -41.4908 -41.4821 -41.4364 -41.4276 -41.4203 -41.4093 8.4497 10.9137 11.4398 11.5935 11.9174 11.9887 12.0590 13.8273 14.2154 14.5144 15.2227 15.5288 15.6235 15.7344 16.0503 16.0934 16.4435 16.5065 16.5948 16.8755 16.9007 18.2018 20.9150 21.1337 k = 0.0625 0.1875 0.1914 ( 4806 PWs) bands (ev): -76.2139 -76.2023 -41.4909 -41.4822 -41.4364 -41.4276 -41.4207 -41.4096 8.8031 11.0712 11.5474 11.7308 12.0293 12.1398 12.3651 13.8634 14.2756 14.4969 15.1726 15.1967 15.2295 15.3150 15.6056 15.8370 16.1853 16.3442 16.4259 16.7443 17.1703 19.1717 19.5541 21.7644 k = 0.0625 0.1875 0.3190 ( 4808 PWs) bands (ev): -76.2139 -76.2023 -41.4910 -41.4823 -41.4364 -41.4277 -41.4214 -41.4100 9.4238 11.3350 11.7025 11.9326 12.1953 12.3950 12.9306 13.8269 14.3601 14.3855 14.5747 14.6005 14.6990 15.2511 15.5481 15.5846 16.0228 16.0434 16.1237 16.5746 17.2453 17.8989 20.3411 23.0611 k = 0.0625 0.1875 0.4467 ( 4807 PWs) bands (ev): -76.2139 -76.2022 -41.4910 -41.4824 -41.4364 -41.4277 -41.4219 -41.4104 10.0349 11.5814 11.8476 11.9768 12.2935 12.7018 13.4899 13.7619 13.7889 14.1144 14.2561 14.4559 14.8563 15.2100 15.3758 15.4044 15.7573 15.8060 16.0023 16.4483 16.8562 17.2605 21.4543 23.1650 k = 0.0625 0.3125 0.0638 ( 4805 PWs) bands (ev): -76.2120 -76.2042 -41.4842 -41.4711 -41.4478 -41.4347 -41.4185 -41.4112 9.2215 11.2827 11.8616 12.1022 12.1079 12.1987 12.4374 13.4807 14.3647 14.6251 14.7091 14.7783 15.0421 15.2814 15.7047 15.7857 15.8810 16.0021 16.3779 16.6975 16.8019 16.8234 22.3259 22.6725 k = 0.0625 0.3125 0.1914 ( 4808 PWs) bands (ev): -76.2120 -76.2042 -41.4842 -41.4712 -41.4478 -41.4347 -41.4189 -41.4115 9.5524 11.4516 11.9688 12.2321 12.2868 12.3483 12.5572 13.5165 14.1473 14.4228 14.5107 14.6457 14.7111 15.2020 15.6252 15.7048 15.8126 16.0384 16.2580 16.5757 16.6865 17.5580 20.8539 23.0470 k = 0.0625 0.3125 0.3190 ( 4811 PWs) bands (ev): -76.2120 -76.2042 -41.4842 -41.4712 -41.4477 -41.4347 -41.4194 -41.4119 10.1370 11.7164 12.0744 12.3616 12.4114 12.6167 12.9796 13.5386 13.8928 13.9472 14.2743 14.3619 14.7508 15.1826 15.4159 15.5571 15.6926 15.9909 16.1478 16.3266 16.5628 18.5551 19.0279 22.8561 k = 0.0625 0.3125 0.4467 ( 4807 PWs) bands (ev): -76.2120 -76.2042 -41.4842 -41.4713 -41.4477 -41.4347 -41.4198 -41.4122 10.7487 12.0086 12.0188 12.2657 12.4105 12.8964 13.3090 13.6370 13.7815 13.8630 14.0201 14.2724 14.8521 15.1345 15.2580 15.3388 15.4387 15.7426 15.8675 16.4646 16.7814 17.7111 19.5032 21.3948 k = 0.0625 0.4375 0.0638 ( 4818 PWs) bands (ev): -76.2095 -76.2067 -41.4737 -41.4609 -41.4583 -41.4455 -41.4162 -41.4136 10.2233 11.1077 12.3227 12.3523 12.5936 12.7637 12.9861 13.0444 13.6144 13.7171 14.5339 14.6126 14.9824 15.1875 15.3943 15.4406 15.4492 15.7515 15.9757 16.1713 16.7582 16.7837 23.7443 24.2659 k = 0.0625 0.4375 0.1914 ( 4814 PWs) bands (ev): -76.2095 -76.2067 -41.4737 -41.4609 -41.4583 -41.4455 -41.4165 -41.4139 10.5176 11.3556 12.4890 12.5652 12.6529 12.8115 12.8980 13.0909 13.5106 13.6197 14.2107 14.2436 14.9812 15.3323 15.3668 15.3937 15.4858 15.9186 16.1471 16.4602 16.5074 16.6025 22.1607 23.4449 k = 0.0625 0.4375 0.3190 ( 4801 PWs) bands (ev): -76.2094 -76.2067 -41.4736 -41.4608 -41.4583 -41.4455 -41.4169 -41.4143 11.0227 11.7198 12.4798 12.5975 12.8661 12.9931 13.0392 13.1972 13.4160 13.5735 13.9725 14.0728 14.9482 15.2347 15.2458 15.2610 15.3893 15.7546 16.0973 16.1375 16.6808 17.3622 20.1898 21.4323 k = 0.0625 0.4375 0.4467 ( 4791 PWs) bands (ev): -76.2094 -76.2067 -41.4736 -41.4608 -41.4583 -41.4455 -41.4172 -41.4146 11.5841 11.9819 12.1363 12.5120 13.0295 13.0485 13.2101 13.4537 13.5321 13.6445 14.0332 14.1406 14.8241 14.9864 15.0404 15.1086 15.3637 15.6767 15.6886 15.8460 17.3577 18.1739 18.7383 19.9358 k = 0.1875 0.1875 0.0638 ( 4804 PWs) bands (ev): -76.2131 -76.2032 -41.4949 -41.4701 -41.4487 -41.4238 -41.4195 -41.4102 8.8189 11.2026 11.5307 11.9649 11.9700 12.0701 12.3256 13.6790 14.2920 14.5657 15.1050 15.1805 15.2241 15.2873 15.6936 15.9760 16.1782 16.1934 16.3334 16.7529 16.7749 18.9612 19.9067 21.9845 k = 0.1875 0.1875 0.1914 ( 4804 PWs) bands (ev): -76.2130 -76.2031 -41.4949 -41.4701 -41.4487 -41.4238 -41.4199 -41.4104 9.1466 11.3189 11.6180 12.0507 12.1238 12.2684 12.5804 13.6926 14.2973 14.5470 14.6930 14.9563 14.9666 15.2952 15.5933 15.6048 15.8575 15.9385 16.2646 16.8342 17.0415 19.8725 20.2270 20.3083 k = 0.1875 0.1875 0.3190 ( 4806 PWs) bands (ev): -76.2130 -76.2031 -41.4949 -41.4702 -41.4487 -41.4239 -41.4205 -41.4109 9.7148 11.5332 11.7354 12.1304 12.3343 12.5431 13.1248 13.6638 14.0667 14.3733 14.5191 14.5499 14.5555 15.1871 15.3988 15.5049 15.6325 15.9247 16.1266 16.7752 17.0992 18.3361 20.9976 21.0804 k = 0.1875 0.1875 0.4467 ( 4807 PWs) bands (ev): -76.2130 -76.2031 -41.4949 -41.4703 -41.4486 -41.4239 -41.4209 -41.4112 10.2651 11.8061 11.8105 12.0534 12.3391 12.9193 13.4213 13.7227 13.7878 14.1946 14.2955 14.5019 14.5599 14.8546 15.2516 15.3866 15.7942 16.0325 16.1603 16.6127 16.8519 17.0472 21.8519 22.1339 k = 0.1875 0.3125 0.0638 ( 4807 PWs) bands (ev): -76.2114 -76.2048 -41.4936 -41.4628 -41.4564 -41.4255 -41.4180 -41.4118 9.5156 11.5920 11.8518 12.1651 12.1952 12.4846 12.7324 13.3526 13.9631 14.4232 14.6231 14.6884 14.7675 15.1010 15.7044 15.7323 15.7522 15.8888 16.1870 16.6135 16.6574 17.7631 20.7890 23.2815 k = 0.1875 0.3125 0.1914 ( 4810 PWs) bands (ev): -76.2114 -76.2048 -41.4936 -41.4627 -41.4565 -41.4255 -41.4184 -41.4120 9.7895 11.6135 11.8902 12.2837 12.3667 12.6589 12.9095 13.3868 13.8767 14.2571 14.4993 14.5959 14.6249 15.2570 15.3336 15.4387 15.6165 15.8520 16.2672 16.6895 16.8557 18.2428 21.2125 21.2477 k = 0.1875 0.3125 0.3190 ( 4809 PWs) bands (ev): -76.2114 -76.2048 -41.4935 -41.4626 -41.4565 -41.4255 -41.4188 -41.4124 10.2503 11.6498 11.8579 12.3968 12.5501 12.9554 13.3917 13.4581 13.6578 14.1715 14.3529 14.4370 14.5940 15.0297 15.1130 15.1768 15.5852 16.1182 16.1385 16.6221 16.9121 19.0069 19.1878 21.6981 k = 0.1875 0.3125 0.4467 ( 4804 PWs) bands (ev): -76.2114 -76.2048 -41.4935 -41.4626 -41.4565 -41.4255 -41.4192 -41.4126 10.6940 11.6885 11.7031 12.4252 12.6805 13.0666 13.4365 13.7771 13.9897 14.1530 14.2990 14.3990 14.5156 14.7409 14.8783 15.0711 15.8159 16.0130 16.3172 16.6279 16.8090 17.6066 19.8791 21.0897 k = 0.1875 0.4375 0.0638 ( 4810 PWs) bands (ev): -76.2092 -76.2069 -41.4871 -41.4763 -41.4432 -41.4323 -41.4161 -41.4139 10.4359 11.3251 12.3325 12.4689 12.5636 12.8236 13.0031 13.0744 13.3552 13.8963 14.3945 14.4064 14.8916 15.2586 15.2692 15.4163 15.4664 15.8489 16.1664 16.5514 16.5909 16.7184 21.9072 23.0320 k = 0.1875 0.4375 0.1914 ( 4804 PWs) bands (ev): -76.2092 -76.2069 -41.4870 -41.4762 -41.4432 -41.4323 -41.4163 -41.4141 10.6288 11.4180 12.2551 12.3548 12.7673 12.8707 13.0741 13.2496 13.5748 13.8884 14.2543 14.3007 14.7602 15.0016 15.1814 15.2109 15.8387 16.0937 16.2321 16.5622 16.6282 16.7835 22.2009 22.2861 k = 0.1875 0.4375 0.3190 ( 4805 PWs) bands (ev): -76.2092 -76.2069 -41.4869 -41.4761 -41.4432 -41.4323 -41.4167 -41.4144 10.9314 11.5064 11.9723 12.1522 13.0118 13.2560 13.4860 13.5736 13.6521 13.8980 14.1605 14.3322 14.6743 14.8187 14.9426 14.9820 15.8191 16.0967 16.3865 16.5881 16.5989 17.4142 20.1950 21.2347 k = 0.1875 0.4375 0.4467 ( 4803 PWs) bands (ev): -76.2092 -76.2069 -41.4868 -41.4760 -41.4432 -41.4323 -41.4169 -41.4147 11.2495 11.5470 11.6462 12.0184 13.1206 13.5926 13.6628 13.8782 13.9328 14.1028 14.2643 14.4376 14.5227 14.5928 14.7809 14.8839 15.8092 15.9376 16.1280 16.3991 17.2501 18.2252 18.5682 19.7212 k = 0.3125 0.3125 0.0638 ( 4803 PWs) bands (ev): -76.2103 -76.2059 -41.4979 -41.4773 -41.4423 -41.4216 -41.4171 -41.4129 10.0578 12.0474 12.0484 12.1131 12.3984 12.8943 13.0785 13.1585 13.2737 14.3807 14.4353 14.5609 14.5929 15.0515 15.4399 15.4909 15.5199 15.9733 16.1822 16.4148 16.4453 18.1767 19.8133 22.6010 k = 0.3125 0.3125 0.1914 ( 4803 PWs) bands (ev): -76.2103 -76.2059 -41.4978 -41.4772 -41.4423 -41.4216 -41.4173 -41.4131 10.2261 11.7327 11.9404 12.1378 12.7025 12.9753 13.1642 13.4776 13.5618 14.3237 14.4333 14.4376 14.5764 15.0218 15.0745 15.1175 15.5696 16.0676 16.2202 16.6347 16.7641 18.6508 19.8457 21.7186 k = 0.3125 0.3125 0.3190 ( 4796 PWs) bands (ev): -76.2103 -76.2059 -41.4977 -41.4771 -41.4423 -41.4216 -41.4177 -41.4134 10.4937 11.4909 11.6799 12.0932 12.8775 13.3609 13.4805 13.8566 13.9494 14.1730 14.4942 14.5679 14.6073 14.6565 14.7153 14.9209 15.9525 16.0069 16.2129 16.7410 16.9763 19.3769 19.5483 19.8855 k = 0.3125 0.3125 0.4467 ( 4798 PWs) bands (ev): -76.2103 -76.2059 -41.4976 -41.4769 -41.4423 -41.4215 -41.4179 -41.4136 10.7555 11.3597 11.4015 12.0458 12.9199 13.6698 13.7773 14.0863 14.1717 14.3047 14.3648 14.4673 14.6269 14.7451 14.7548 14.8603 16.1041 16.3144 16.3849 16.6745 16.9647 17.6485 19.8996 19.9598 k = 0.3125 0.4375 0.0638 ( 4800 PWs) bands (ev): -76.2088 -76.2073 -41.4963 -41.4891 -41.4307 -41.4234 -41.4158 -41.4143 10.7657 11.5337 12.3459 12.3713 12.7738 12.8523 12.9751 13.2798 13.6289 14.0791 14.1596 14.3211 14.8135 15.1309 15.1363 15.2494 15.2987 15.6719 16.2817 16.2984 16.6802 17.3936 20.3629 21.3305 k = 0.3125 0.4375 0.1914 ( 4795 PWs) bands (ev): -76.2088 -76.2073 -41.4962 -41.4890 -41.4307 -41.4234 -41.4160 -41.4145 10.8064 11.4519 11.9318 11.9779 13.0076 13.0699 13.3470 13.7470 13.8846 14.1541 14.3228 14.3602 14.5785 14.7861 14.8649 14.9269 15.7874 16.1072 16.4579 16.5577 16.6000 17.4691 20.4049 21.2736 k = 0.3125 0.4375 0.3190 ( 4786 PWs) bands (ev): -76.2088 -76.2073 -41.4960 -41.4888 -41.4307 -41.4234 -41.4162 -41.4147 10.8752 11.3026 11.5606 11.6228 13.3734 13.4246 13.5763 13.9815 14.2373 14.3442 14.5332 14.5621 14.5987 14.7066 14.7257 14.7464 16.2275 16.2316 16.3760 16.6851 16.8363 17.6990 19.9801 20.1007 k = 0.3125 0.4375 0.4467 ( 4795 PWs) bands (ev): -76.2088 -76.2073 -41.4959 -41.4886 -41.4306 -41.4234 -41.4164 -41.4149 10.9904 11.1765 11.2400 11.4839 13.4312 13.7267 13.8251 13.9630 14.1155 14.1669 14.5505 14.6815 15.0070 15.0401 15.0973 15.1738 16.1261 16.2124 16.5262 16.8491 17.0026 18.2060 18.2395 19.1336 k = 0.4375 0.4375 0.0638 ( 4782 PWs) bands (ev): -76.2083 -76.2078 -41.5000 -41.4975 -41.4225 -41.4200 -41.4154 -41.4149 11.0949 11.3954 12.3279 12.3917 12.8706 12.9754 13.3632 13.5029 13.9356 14.0851 14.1162 14.3318 14.6767 14.9452 14.9461 14.9659 15.2736 15.4685 16.0338 16.0503 17.2300 17.6117 19.7264 20.1818 k = 0.4375 0.4375 0.1914 ( 4773 PWs) bands (ev): -76.2083 -76.2078 -41.4999 -41.4973 -41.4225 -41.4200 -41.4155 -41.4150 11.0318 11.3087 11.7123 11.7849 13.1716 13.2088 13.8896 14.2105 14.2741 14.2930 14.2944 14.4068 14.4676 14.6188 14.6349 14.6625 15.7448 15.9262 16.3688 16.3918 17.1322 17.6521 19.5469 20.0580 k = 0.4375 0.4375 0.3190 ( 4779 PWs) bands (ev): -76.2083 -76.2078 -41.4996 -41.4971 -41.4225 -41.4199 -41.4157 -41.4152 10.9496 11.1902 11.2334 11.3070 13.5315 13.5456 13.8203 14.0064 14.2823 14.2970 14.4574 14.5275 14.9888 15.0708 15.0941 15.1778 16.1670 16.2232 16.6670 16.7426 16.9021 17.7429 19.0240 19.3763 k = 0.4375 0.4375 0.4467 ( 4780 PWs) bands (ev): -76.2083 -76.2078 -41.4994 -41.4969 -41.4225 -41.4199 -41.4158 -41.4153 10.9220 10.9807 11.0227 11.1112 13.7097 13.7650 13.7986 13.8607 14.0611 14.1104 14.5119 14.5606 15.7235 15.7334 15.8825 16.2026 16.3871 16.4225 16.5461 16.8237 16.9690 17.8472 17.9365 18.1219 ------ SPIN DOWN ---------- k = 0.0625 0.0625 0.0638 ( 4817 PWs) bands (ev): -73.5422 -73.5267 -38.8948 -38.8913 -38.8507 -38.8355 -38.8211 -38.8175 8.0768 10.9027 11.5834 11.6492 12.4354 12.4986 12.6890 14.9870 15.1164 16.1414 16.6424 17.2738 17.7093 17.9754 18.0890 18.1218 18.1335 18.1810 18.4795 18.5589 18.5692 19.8584 20.0131 20.2547 k = 0.0625 0.0625 0.1914 ( 4814 PWs) bands (ev): -73.5422 -73.5267 -38.8949 -38.8914 -38.8513 -38.8360 -38.8211 -38.8176 8.4420 11.0475 11.6666 11.7721 12.4982 12.5737 13.0972 15.0619 15.2212 16.0339 16.7029 16.9495 17.0365 17.1031 17.5667 17.7959 17.9304 18.0188 18.3697 18.3772 18.4389 19.0700 21.2476 21.2564 k = 0.0625 0.0625 0.3190 ( 4811 PWs) bands (ev): -73.5421 -73.5267 -38.8951 -38.8916 -38.8523 -38.8366 -38.8212 -38.8176 9.0805 11.2716 11.7859 11.9501 12.5943 12.6978 13.8580 15.1432 15.4064 15.8964 16.1260 16.1889 16.3374 16.7703 17.0987 17.1554 17.6349 17.7439 18.0810 18.1501 18.3539 18.4026 22.6980 22.8273 k = 0.0625 0.0625 0.4467 ( 4815 PWs) bands (ev): -73.5421 -73.5267 -38.8952 -38.8917 -38.8530 -38.8371 -38.8212 -38.8177 9.6955 11.4483 11.8791 12.0429 12.6670 12.8034 14.8093 14.9636 15.3124 15.5857 15.6982 15.8886 15.9165 16.3116 16.7557 16.9788 17.4015 17.5293 17.5816 17.9822 18.3501 18.3925 24.0483 24.3525 k = 0.0625 0.1875 0.0638 ( 4812 PWs) bands (ev): -73.5410 -73.5279 -38.8926 -38.8826 -38.8496 -38.8368 -38.8301 -38.8201 8.4873 11.1840 11.7921 11.9609 12.5420 12.6874 12.7298 14.6967 15.0991 16.2486 16.3592 16.4466 17.2461 17.3355 17.3468 17.8665 17.9619 17.9752 18.3079 18.5528 18.5739 18.8811 21.2539 21.5531 k = 0.0625 0.1875 0.1914 ( 4806 PWs) bands (ev): -73.5410 -73.5279 -38.8927 -38.8827 -38.8502 -38.8372 -38.8301 -38.8201 8.8452 11.3249 11.8780 12.0730 12.5629 12.7881 13.0906 14.6945 15.1157 16.1334 16.2017 16.3328 16.6591 16.8424 17.2863 17.5352 17.7848 17.8692 18.2156 18.3516 18.3543 19.9859 20.1970 22.2058 k = 0.0625 0.1875 0.3190 ( 4808 PWs) bands (ev): -73.5409 -73.5279 -38.8928 -38.8828 -38.8510 -38.8378 -38.8302 -38.8201 9.4759 11.5529 11.9944 12.2078 12.5668 12.8903 13.8399 14.6610 15.1345 15.6689 15.9703 16.1122 16.1867 16.4380 16.9865 17.2361 17.5639 17.7140 18.0387 18.0836 18.2237 18.9404 21.1461 23.5399 k = 0.0625 0.1875 0.4467 ( 4807 PWs) bands (ev): -73.5409 -73.5278 -38.8929 -38.8829 -38.8516 -38.8382 -38.8302 -38.8202 10.1028 11.7520 12.0749 12.1886 12.5309 12.9813 14.7042 14.7689 15.0092 15.3341 15.4958 15.7832 16.2040 16.2647 16.2779 17.2329 17.3695 17.5528 17.8973 18.0019 18.1883 18.2649 22.1930 23.6726 k = 0.0625 0.3125 0.0638 ( 4805 PWs) bands (ev): -73.5388 -73.5300 -38.8850 -38.8700 -38.8476 -38.8433 -38.8390 -38.8282 9.2647 11.5476 12.2297 12.4934 12.6406 12.8148 13.1179 14.2511 14.8173 15.1381 15.7547 16.1850 16.4656 16.8501 17.4100 17.4718 17.5984 17.6775 17.9898 18.1294 18.5513 18.5719 22.7173 23.1052 k = 0.0625 0.3125 0.1914 ( 4808 PWs) bands (ev): -73.5388 -73.5300 -38.8850 -38.8700 -38.8481 -38.8433 -38.8394 -38.8282 9.6051 11.7044 12.3095 12.6024 12.7547 13.0234 13.1383 14.1982 14.7153 15.0289 15.6303 15.8701 16.4539 16.7582 17.2064 17.4170 17.4816 17.6999 17.8994 18.2979 18.3045 18.8882 21.4554 23.4780 k = 0.0625 0.3125 0.3190 ( 4811 PWs) bands (ev): -73.5388 -73.5300 -38.8851 -38.8701 -38.8488 -38.8432 -38.8399 -38.8282 10.2115 11.9500 12.3596 12.6493 12.7109 13.1856 13.7074 14.1737 14.6383 14.8691 15.4805 15.6161 16.3118 16.5606 16.7317 17.3380 17.3718 17.7344 17.8797 17.9354 18.0444 19.7673 19.9220 23.2917 k = 0.0625 0.3125 0.4467 ( 4807 PWs) bands (ev): -73.5387 -73.5300 -38.8851 -38.8701 -38.8492 -38.8432 -38.8402 -38.8282 10.8579 12.1957 12.2149 12.4594 12.6989 13.2477 14.3541 14.4101 14.6460 14.9792 15.4042 15.4956 15.7273 16.0299 16.6101 17.2492 17.2687 17.5149 17.6153 17.9194 18.3278 18.9449 20.5985 22.0172 k = 0.0625 0.4375 0.0638 ( 4818 PWs) bands (ev): -73.5360 -73.5329 -38.8731 -38.8584 -38.8553 -38.8449 -38.8419 -38.8406 10.2900 11.2630 12.7416 12.8084 13.1792 13.2228 13.6371 13.7301 14.0424 14.2521 15.1378 15.2142 16.7625 16.9482 17.1286 17.2216 17.3420 17.4643 17.6713 17.8781 18.5569 18.5648 24.1586 24.6673 k = 0.0625 0.4375 0.1914 ( 4814 PWs) bands (ev): -73.5359 -73.5329 -38.8730 -38.8583 -38.8553 -38.8453 -38.8422 -38.8406 10.5984 11.5126 12.8530 12.9996 13.1955 13.2485 13.5823 13.6845 14.0584 14.1529 15.0021 15.0690 16.7183 16.9529 16.9837 17.1447 17.3378 17.5072 17.8708 18.2620 18.2765 18.2825 22.6815 23.8539 k = 0.0625 0.4375 0.3190 ( 4801 PWs) bands (ev): -73.5359 -73.5329 -38.8730 -38.8583 -38.8553 -38.8458 -38.8427 -38.8406 11.1369 11.8841 12.7583 12.9058 13.3810 13.5300 13.6115 13.8138 14.1211 14.1242 14.8716 14.9536 16.4529 16.5831 16.8938 17.1269 17.2522 17.4033 17.8789 17.9150 18.3282 18.9101 20.9347 22.0150 k = 0.0625 0.4375 0.4467 ( 4791 PWs) bands (ev): -73.5359 -73.5328 -38.8729 -38.8582 -38.8553 -38.8462 -38.8430 -38.8406 11.7575 12.1773 12.3563 12.7413 13.4204 13.6023 13.7879 14.0167 14.3642 14.4701 14.9747 15.0956 15.7834 15.8860 16.9225 17.0745 17.2345 17.3832 17.4883 17.6257 18.9169 19.6042 19.7590 20.7387 k = 0.1875 0.1875 0.0638 ( 4804 PWs) bands (ev): -73.5400 -73.5289 -38.8973 -38.8688 -38.8487 -38.8444 -38.8378 -38.8157 8.8598 11.4852 11.8745 12.3625 12.5177 12.6918 13.0732 14.2817 15.3272 15.3613 16.1774 16.2855 16.8160 16.9296 17.3466 17.7402 17.7926 17.7937 18.3447 18.3733 18.4129 19.7584 20.2161 22.4623 k = 0.1875 0.1875 0.1914 ( 4804 PWs) bands (ev): -73.5400 -73.5289 -38.8973 -38.8688 -38.8492 -38.8443 -38.8382 -38.8157 9.1975 11.5981 11.9415 12.4912 12.4952 13.0631 13.1559 14.2232 15.1871 15.3166 16.2111 16.2585 16.5271 16.5627 17.2345 17.2557 17.5225 17.6464 18.3541 18.4082 18.4522 20.6097 20.7883 20.8735 k = 0.1875 0.1875 0.3190 ( 4806 PWs) bands (ev): -73.5399 -73.5288 -38.8973 -38.8689 -38.8500 -38.8443 -38.8387 -38.8157 9.7887 11.7939 12.0166 12.4200 12.6267 13.2339 13.7994 14.1972 14.9291 15.3565 15.9432 16.1156 16.2171 16.2270 16.6757 17.2151 17.3573 17.6630 18.2208 18.2534 18.3749 19.2583 21.6110 21.7389 k = 0.1875 0.1875 0.4467 ( 4807 PWs) bands (ev): -73.5399 -73.5288 -38.8974 -38.8690 -38.8505 -38.8443 -38.8391 -38.8158 10.3740 12.0160 12.0214 12.2700 12.5747 13.3453 14.3500 14.4969 15.0715 15.1944 15.4549 15.9236 15.9514 16.1026 16.1685 17.2381 17.4547 17.8818 18.0340 18.1140 18.1688 18.1718 22.4702 22.7134 k = 0.1875 0.3125 0.0638 ( 4807 PWs) bands (ev): -73.5381 -73.5307 -38.8959 -38.8606 -38.8531 -38.8470 -38.8397 -38.8176 9.5655 11.8776 12.1927 12.6518 12.6596 12.9199 13.5525 13.8102 14.2521 15.2819 15.7078 16.1209 16.3747 16.6534 17.4182 17.4571 17.4988 17.5832 18.0284 18.3118 18.3170 18.7634 21.2456 23.7613 k = 0.1875 0.3125 0.1914 ( 4810 PWs) bands (ev): -73.5381 -73.5307 -38.8958 -38.8605 -38.8532 -38.8474 -38.8400 -38.8176 9.8614 11.9209 12.2122 12.6488 12.9693 13.0824 13.5704 13.7619 14.2268 15.1730 15.6343 16.0623 16.3292 16.6072 16.9849 17.2134 17.3978 17.5887 18.2915 18.3149 18.3541 19.1549 21.7098 21.8528 k = 0.1875 0.3125 0.3190 ( 4809 PWs) bands (ev): -73.5381 -73.5307 -38.8958 -38.8604 -38.8532 -38.8480 -38.8405 -38.8176 10.3695 11.9490 12.1443 12.6376 13.2811 13.3731 13.7213 13.8711 14.2929 15.1012 15.4562 16.0424 16.1264 16.4563 16.4993 17.0817 17.3412 17.8080 18.1356 18.2068 18.2846 19.9312 20.0282 22.1956 k = 0.1875 0.3125 0.4467 ( 4804 PWs) bands (ev): -73.5381 -73.5307 -38.8957 -38.8603 -38.8532 -38.8484 -38.8408 -38.8176 10.8780 11.9376 11.9524 12.6325 13.2894 13.5184 13.7735 14.4183 14.9202 15.0137 15.3289 15.6041 15.8477 16.1222 16.3991 17.0177 17.5306 17.9246 17.9702 18.0847 18.2089 18.8182 20.7476 21.7062 k = 0.1875 0.4375 0.0638 ( 4810 PWs) bands (ev): -73.5357 -73.5331 -38.8885 -38.8761 -38.8447 -38.8422 -38.8379 -38.8255 10.5099 11.4782 12.6860 12.9073 12.9904 13.2643 13.4537 13.4916 14.1609 14.7948 15.2266 15.4356 16.5588 16.8467 16.9195 17.1666 17.3983 17.5727 17.8001 18.1484 18.2815 18.2851 22.3787 23.4637 k = 0.1875 0.4375 0.1914 ( 4804 PWs) bands (ev): -73.5357 -73.5331 -38.8884 -38.8759 -38.8450 -38.8425 -38.8379 -38.8255 10.7426 11.6214 12.5827 12.7400 13.2054 13.3174 13.5776 13.6732 14.1824 14.7195 15.1378 15.4598 16.4690 16.7368 16.8432 16.9465 17.5156 17.8181 18.0115 18.1462 18.2414 18.2497 22.6471 22.7740 k = 0.1875 0.4375 0.3190 ( 4805 PWs) bands (ev): -73.5357 -73.5331 -38.8882 -38.8758 -38.8455 -38.8429 -38.8379 -38.8255 11.1186 11.7603 12.2873 12.5632 13.4559 13.7717 13.8719 13.9240 14.2146 14.6571 15.0285 15.5374 16.2733 16.4101 16.7064 16.8353 17.4794 17.8229 18.1107 18.1324 18.2058 18.8081 20.9031 21.7781 k = 0.1875 0.4375 0.4467 ( 4803 PWs) bands (ev): -73.5357 -73.5331 -38.8881 -38.8757 -38.8458 -38.8432 -38.8379 -38.8254 11.5201 11.8069 11.9305 12.4739 13.5242 13.9875 14.1605 14.4085 14.6267 14.6957 15.0192 15.6344 15.8050 15.9212 16.6407 16.7967 17.5415 17.6936 17.8419 17.9113 18.7695 19.5112 19.5823 20.5092 k = 0.3125 0.3125 0.0638 ( 4803 PWs) bands (ev): -73.5369 -73.5319 -38.9009 -38.8773 -38.8459 -38.8410 -38.8368 -38.8131 10.1233 12.3660 12.3797 12.4065 12.7559 13.3121 13.5288 13.5314 14.1231 15.4560 15.7090 15.7554 16.2225 16.2973 17.1514 17.2677 17.4221 17.7915 17.8489 17.9777 18.0801 19.4656 20.1138 23.0189 k = 0.3125 0.3125 0.1914 ( 4803 PWs) bands (ev): -73.5369 -73.5319 -38.9008 -38.8772 -38.8462 -38.8413 -38.8368 -38.8131 10.3363 12.0743 12.2546 12.5522 12.9930 13.3493 13.6311 13.8194 14.2024 15.2431 15.7399 15.8854 16.1606 16.3122 16.7756 16.9226 17.4873 17.6986 18.2372 18.2447 18.2769 19.7041 20.1935 22.2259 k = 0.3125 0.3125 0.3190 ( 4796 PWs) bands (ev): -73.5369 -73.5319 -38.9006 -38.8770 -38.8467 -38.8417 -38.8368 -38.8131 10.6808 11.7947 11.9808 12.6589 13.1346 13.7808 14.0897 14.0966 14.2629 15.0980 15.5359 15.9918 16.1756 16.3449 16.3643 16.7939 17.6320 17.7625 18.2905 18.3091 18.3959 20.1889 20.2895 20.3676 k = 0.3125 0.3125 0.4467 ( 4798 PWs) bands (ev): -73.5368 -73.5319 -38.9005 -38.8768 -38.8470 -38.8419 -38.8369 -38.8131 11.0204 11.6375 11.6742 12.6646 13.1914 14.2500 14.2789 14.4363 14.7731 15.0639 15.3327 15.6367 15.9910 16.3666 16.4349 16.7587 17.8841 18.0937 18.1313 18.1868 18.3321 18.7483 20.5421 20.6151 k = 0.3125 0.4375 0.0638 ( 4800 PWs) bands (ev): -73.5353 -73.5335 -38.8992 -38.8909 -38.8444 -38.8427 -38.8235 -38.8152 10.8589 11.6740 12.6683 12.6760 13.0554 13.1835 13.3522 13.7787 14.7530 15.1870 15.3132 15.4135 16.2724 16.5321 16.6582 16.9784 17.3275 17.4652 17.9032 17.9403 18.2165 18.7840 20.8299 21.8063 k = 0.3125 0.4375 0.1914 ( 4795 PWs) bands (ev): -73.5353 -73.5335 -38.8990 -38.8907 -38.8446 -38.8429 -38.8235 -38.8152 10.9728 11.6999 12.2562 12.2911 13.3025 13.4375 13.6746 14.1912 14.7609 15.0942 15.3833 15.5508 16.2404 16.4615 16.5196 16.6534 17.5862 17.9566 18.0848 18.1231 18.1488 18.6842 20.8656 21.7108 k = 0.3125 0.4375 0.3190 ( 4786 PWs) bands (ev): -73.5352 -73.5335 -38.8987 -38.8904 -38.8450 -38.8432 -38.8235 -38.8151 11.1348 11.6008 11.8788 12.0145 13.8194 13.8538 14.0036 14.4820 14.7514 15.1114 15.3300 15.9652 16.1662 16.3246 16.4599 16.5610 17.8861 18.0312 18.2162 18.2467 18.2862 18.7417 20.5743 20.5959 k = 0.3125 0.4375 0.4467 ( 4795 PWs) bands (ev): -73.5352 -73.5335 -38.8986 -38.8903 -38.8452 -38.8434 -38.8235 -38.8151 11.3161 11.4602 11.5532 11.9487 13.8684 14.4306 14.5749 14.5998 14.7270 15.0779 15.4922 16.0266 16.1759 16.3481 16.5107 16.5683 17.8967 18.0527 18.1516 18.1890 18.4797 19.2071 19.2270 19.8720 k = 0.4375 0.4375 0.0638 ( 4782 PWs) bands (ev): -73.5347 -73.5341 -38.9034 -38.9005 -38.8439 -38.8433 -38.8142 -38.8113 11.2152 11.5302 12.6016 12.6600 13.0726 13.1913 13.8118 14.0705 15.0488 15.0802 15.3963 15.9939 16.0447 16.0518 16.2447 16.5926 17.2613 17.3185 17.6825 17.7164 18.7912 19.2834 20.0155 20.6360 k = 0.4375 0.4375 0.1914 ( 4773 PWs) bands (ev): -73.5347 -73.5341 -38.9032 -38.9003 -38.8441 -38.8435 -38.8142 -38.8112 11.2467 11.5558 12.0112 12.0848 13.3953 13.4633 14.2893 14.8357 14.8933 15.3522 15.3555 15.7197 16.0920 16.1650 16.2657 16.3466 17.6006 17.7837 17.9291 17.9678 18.6391 19.1916 19.8330 20.4966 k = 0.4375 0.4375 0.3190 ( 4779 PWs) bands (ev): -73.5347 -73.5341 -38.9029 -38.9000 -38.8444 -38.8437 -38.8141 -38.8112 11.2603 11.5281 11.5571 11.6219 13.9391 13.9908 14.3683 14.7107 15.2045 15.3879 15.7289 16.0849 16.2091 16.3455 16.3856 16.4013 17.9872 18.1743 18.2099 18.2421 18.3465 18.9862 19.3680 19.8658 k = 0.4375 0.4375 0.4467 ( 4780 PWs) bands (ev): -73.5347 -73.5341 -38.9027 -38.8998 -38.8445 -38.8439 -38.8141 -38.8111 11.2457 11.2711 11.3848 11.5419 14.3247 14.4575 14.4974 14.6001 15.0669 15.1969 16.2860 16.3919 16.4407 16.6381 16.7203 16.8367 18.1277 18.2420 18.2493 18.2712 18.3645 18.7555 18.7956 18.8367 the Fermi energy is 17.5366 ev ! total energy = -764.09152761 Ry Harris-Foulkes estimate = -764.09152761 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.20900476 Ry hartree contribution = 214.00971289 Ry xc contribution = -156.59501322 Ry ewald contribution = -484.29713870 Ry smearing contrib. (-TS) = -0.00008382 Ry total magnetization = 4.62 Bohr mag/cell absolute magnetization = 5.05 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 66.49 0.00047992 0.00000000 0.00000000 70.60 0.00 0.00 0.00000000 0.00047992 0.00000000 0.00 70.60 0.00 0.00000000 0.00000000 0.00039616 0.00 0.00 58.28 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-12, force < 1.0E-11) End of BFGS Geometry Optimization Final energy = -764.0915276119 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Co 0.000000000 0.000000000 0.000000000 Co 0.500000000 0.500000000 0.000000000 Pt 0.500000000 0.000000000 0.500000000 Pt 0.000000000 0.500000000 0.500000000 End final coordinates Writing output data file CoPt.save init_run : 5.18s CPU 5.26s WALL ( 1 calls) electrons : 133.36s CPU 134.28s WALL ( 1 calls) forces : 1.52s CPU 1.52s WALL ( 1 calls) stress : 4.92s CPU 4.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.67s WALL ( 1 calls) potinit : 0.28s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 108.69s CPU 109.43s WALL ( 13 calls) sum_band : 19.23s CPU 19.36s WALL ( 13 calls) v_of_rho : 1.88s CPU 1.90s WALL ( 14 calls) newd : 3.39s CPU 3.41s WALL ( 14 calls) mix_rho : 0.32s CPU 0.32s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.81s CPU 2.84s WALL ( 2320 calls) cegterg : 102.33s CPU 102.96s WALL ( 1040 calls) Called by *egterg: h_psi : 64.82s CPU 65.54s WALL ( 3204 calls) s_psi : 2.82s CPU 2.76s WALL ( 3204 calls) g_psi : 0.40s CPU 0.32s WALL ( 2084 calls) cdiaghg : 13.40s CPU 13.52s WALL ( 3124 calls) Called by h_psi: add_vuspsi : 5.82s CPU 5.93s WALL ( 3204 calls) General routines calbec : 6.42s CPU 6.18s WALL ( 4404 calls) fft : 1.43s CPU 1.43s WALL ( 468 calls) ffts : 0.04s CPU 0.03s WALL ( 54 calls) fftw : 52.77s CPU 53.46s WALL ( 189330 calls) interpolate : 0.23s CPU 0.22s WALL ( 54 calls) Parallel routines fft_scatter : 21.71s CPU 22.23s WALL ( 189852 calls) PWSCF : 2m26.27s CPU 2m27.69s WALL This run was terminated on: 12:10: 5 2Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=