Program PWSCF v.6.7MaX starts on 8May2025 at 20:31:55 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 300 300 90 6895 6895 1118 Max 301 301 91 6896 6896 1120 Sum 1201 1201 361 27581 27581 4477 bravais-lattice index = 2 lattice parameter (alat) = 11.1872 a.u. unit-cell volume = 350.0271 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 37 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry scf convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 4.0E-05 force convergence thresh. = 1.0E-04 Exchange-correlation= SLA PW PSX PSC ( 1 4 10 8 0 0 0) nstep = 50 celldm(1)= 11.187179 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ge read from file: ./pseudo/ge_pbesol_v1.4.uspp.F.UPF MD5 check sum: 7bed0412183f5e553a4d27ec7023354d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 2 for Ni read from file: ./pseudo/ni_pbesol_v1.4.uspp.F.UPF MD5 check sum: de937c0c8ae4b350e69c02b76d8a83cb Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated by new atomic code, or converted to UPF format Using radial grid of 865 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 10 coefficients, rinner = 0.980 0.980 0.980 0.980 0.980 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.4.uspp.F.UPF MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 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 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) Ni 18.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.7500000 0.7500000 0.7500000 ) 3 Ni tau( 3) = ( -0.2500000 0.2500000 0.2500000 ) 4 Ti tau( 4) = ( -0.5000000 0.5000000 0.5000000 ) number of k points= 72 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593 k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593 k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593 k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778 k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778 k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778 k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778 k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778 k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778 k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778 k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778 k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778 k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778 k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778 k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778 k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778 k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778 k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778 k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778 k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778 k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778 k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778 k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889 k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444 k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778 k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778 k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778 k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889 k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444 k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778 k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889 k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722 k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556 k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556 k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556 k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778 k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778 k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556 k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556 k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556 k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556 k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556 k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778 k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778 k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556 k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556 k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556 k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778 k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778 k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556 k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778 k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889 k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778 k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556 k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778 k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778 k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556 k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778 k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889 k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444 Dense grid: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 65.64 MB Estimated total dynamical RAM > 262.55 MB Check: negative core charge= -0.000012 Initial potential from superposition of free atoms starting charge 56.99915, renormalised to 62.00000 negative rho (up, down): 1.600E-03 0.000E+00 Starting wfcs are 45 randomized atomic wfcs total cpu time spent up to now is 3.2 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 15.9 secs total energy = -941.46425258 Ry estimated scf accuracy < 108.88906979 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 31.4 secs total energy = -997.81380100 Ry estimated scf accuracy < 283.95318417 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 44.2 secs total energy = -1020.46028876 Ry estimated scf accuracy < 34.60036738 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 53.4 secs total energy = -1018.90112799 Ry estimated scf accuracy < 12.28652950 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 5.216E-04 0.000E+00 total cpu time spent up to now is 62.9 secs total energy = -1018.57143005 Ry estimated scf accuracy < 3.68454572 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.94E-03, avg # of iterations = 3.1 negative rho (up, down): 4.191E-04 0.000E+00 total cpu time spent up to now is 72.2 secs total energy = -1018.72279826 Ry estimated scf accuracy < 0.69817256 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.0 negative rho (up, down): 1.345E-03 0.000E+00 total cpu time spent up to now is 81.9 secs total energy = -1018.44846390 Ry estimated scf accuracy < 0.75854362 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.9 negative rho (up, down): 1.317E-03 0.000E+00 total cpu time spent up to now is 91.5 secs total energy = -1018.96125814 Ry estimated scf accuracy < 9.62321766 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.0 negative rho (up, down): 1.384E-03 0.000E+00 total cpu time spent up to now is 99.1 secs total energy = -1019.01450134 Ry estimated scf accuracy < 8.95344360 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.0 negative rho (up, down): 1.141E-03 0.000E+00 total cpu time spent up to now is 106.5 secs total energy = -1018.75320827 Ry estimated scf accuracy < 10.97790238 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.0 negative rho (up, down): 8.920E-04 0.000E+00 total cpu time spent up to now is 114.4 secs total energy = -1018.57355942 Ry estimated scf accuracy < 3.57205057 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.9 negative rho (up, down): 7.816E-04 0.000E+00 total cpu time spent up to now is 122.8 secs total energy = -1018.66526672 Ry estimated scf accuracy < 0.17646508 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 1.4 negative rho (up, down): 7.597E-04 0.000E+00 total cpu time spent up to now is 130.9 secs total energy = -1018.66738528 Ry estimated scf accuracy < 0.04145348 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 1.7 negative rho (up, down): 7.399E-04 0.000E+00 total cpu time spent up to now is 138.8 secs total energy = -1018.66841307 Ry estimated scf accuracy < 0.01336416 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.1 negative rho (up, down): 7.283E-04 0.000E+00 total cpu time spent up to now is 146.5 secs total energy = -1018.66853511 Ry estimated scf accuracy < 0.01270354 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 1.0 negative rho (up, down): 6.751E-04 0.000E+00 total cpu time spent up to now is 153.9 secs total energy = -1018.66821989 Ry estimated scf accuracy < 0.01241748 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.0 negative rho (up, down): 6.723E-04 0.000E+00 total cpu time spent up to now is 161.7 secs total energy = -1018.66833048 Ry estimated scf accuracy < 0.00851768 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 negative rho (up, down): 6.627E-04 0.000E+00 total cpu time spent up to now is 169.4 secs total energy = -1018.66808704 Ry estimated scf accuracy < 0.00909000 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 negative rho (up, down): 6.066E-04 0.000E+00 total cpu time spent up to now is 177.3 secs total energy = -1018.66682558 Ry estimated scf accuracy < 0.00762896 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.8 negative rho (up, down): 6.053E-04 0.000E+00 total cpu time spent up to now is 185.5 secs total energy = -1018.66753905 Ry estimated scf accuracy < 0.00010973 Ry iteration # 21 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 3.2 negative rho (up, down): 6.028E-04 0.000E+00 total cpu time spent up to now is 195.2 secs total energy = -1018.66751855 Ry estimated scf accuracy < 0.00046203 Ry iteration # 22 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.1 negative rho (up, down): 5.873E-04 0.000E+00 total cpu time spent up to now is 202.7 secs total energy = -1018.66747389 Ry estimated scf accuracy < 0.00013991 Ry iteration # 23 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.2 negative rho (up, down): 5.930E-04 0.000E+00 total cpu time spent up to now is 213.0 secs total energy = -1018.66750396 Ry estimated scf accuracy < 0.00014125 Ry iteration # 24 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 negative rho (up, down): 5.888E-04 0.000E+00 total cpu time spent up to now is 221.0 secs total energy = -1018.66750386 Ry estimated scf accuracy < 0.00002711 Ry iteration # 25 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 1.3 negative rho (up, down): 5.890E-04 0.000E+00 total cpu time spent up to now is 229.9 secs total energy = -1018.66750527 Ry estimated scf accuracy < 0.00000140 Ry iteration # 26 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.0 negative rho (up, down): 5.894E-04 0.000E+00 total cpu time spent up to now is 240.5 secs total energy = -1018.66750541 Ry estimated scf accuracy < 0.00000012 Ry iteration # 27 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 negative rho (up, down): 5.897E-04 0.000E+00 total cpu time spent up to now is 250.2 secs total energy = -1018.66750540 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.7 negative rho (up, down): 5.898E-04 0.000E+00 total cpu time spent up to now is 259.3 secs total energy = -1018.66750540 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 29 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.39E-12, avg # of iterations = 2.8 negative rho (up, down): 5.898E-04 0.000E+00 total cpu time spent up to now is 270.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -86.5368 -86.5340 -47.1081 -47.1081 -47.1081 -47.0947 -47.0947 -47.0947 -40.6739 -17.0472 -17.0472 -17.0472 -8.2313 -8.2313 -8.2313 -8.2245 -8.2245 4.8256 12.6264 12.6264 12.6264 12.9972 12.9972 14.4519 14.4519 14.4519 15.4283 15.4283 15.6609 15.6609 15.6609 17.6968 17.6968 18.4085 19.0185 19.0185 19.0185 k =-0.0833 0.0833-0.0833 ( 3473 PWs) bands (ev): -86.5368 -86.5340 -47.1079 -47.1079 -47.1079 -47.0950 -47.0949 -47.0949 -40.6738 -17.0484 -17.0474 -17.0474 -8.2313 -8.2312 -8.2312 -8.2243 -8.2243 4.9084 12.5074 12.5609 12.5609 13.0988 13.0988 14.4267 14.4267 14.4523 15.2572 15.2572 15.3652 15.8232 15.8232 17.6055 17.6055 18.0505 19.1908 19.1908 19.7508 k =-0.1667 0.1667-0.1667 ( 3482 PWs) bands (ev): -86.5366 -86.5342 -47.1073 -47.1072 -47.1072 -47.0958 -47.0956 -47.0956 -40.6734 -17.0516 -17.0477 -17.0477 -8.2313 -8.2307 -8.2307 -8.2236 -8.2236 5.1504 12.1443 12.4602 12.4602 13.2987 13.2987 14.3385 14.3564 14.3564 14.8526 15.0225 15.0225 16.0261 16.0261 17.4591 17.4591 17.9109 19.5727 19.5727 20.3297 k =-0.2500 0.2500-0.2500 ( 3461 PWs) bands (ev): -86.5364 -86.5344 -47.1063 -47.1061 -47.1061 -47.0970 -47.0967 -47.0967 -40.6728 -17.0559 -17.0482 -17.0482 -8.2313 -8.2302 -8.2302 -8.2226 -8.2226 5.5301 11.5202 12.3858 12.3858 13.5106 13.5106 13.9843 14.2606 14.2606 14.6997 14.8110 14.8110 16.1622 16.1622 17.4115 17.4115 17.9289 19.6263 19.9874 19.9874 k =-0.3333 0.3333-0.3333 ( 3464 PWs) bands (ev): -86.5361 -86.5347 -47.1051 -47.1048 -47.1048 -47.0986 -47.0981 -47.0981 -40.6723 -17.0602 -17.0487 -17.0487 -8.2312 -8.2297 -8.2297 -8.2215 -8.2215 6.0006 10.7356 12.3431 12.3431 13.6936 13.6936 13.8038 14.1712 14.1712 14.6342 14.6342 14.6394 16.2137 16.2137 17.5063 17.5063 17.9372 18.8036 20.3286 20.3286 k =-0.4167 0.4167-0.4167 ( 3468 PWs) bands (ev): -86.5357 -86.5350 -47.1036 -47.1032 -47.1032 -47.1002 -47.0997 -47.0997 -40.6719 -17.0633 -17.0491 -17.0491 -8.2312 -8.2293 -8.2293 -8.2208 -8.2208 6.4550 10.0364 12.3239 12.3239 13.8200 13.8200 13.8232 14.1127 14.1127 14.5074 14.5074 14.5444 16.2171 16.2171 17.6663 17.6663 17.8366 18.3346 20.5392 20.5392 k = 0.5000-0.5000 0.5000 ( 3444 PWs) bands (ev): -86.5354 -86.5354 -47.1023 -47.1016 -47.1015 -47.1015 -47.1014 -47.1014 -40.6717 -17.0644 -17.0492 -17.0492 -8.2311 -8.2292 -8.2292 -8.2205 -8.2205 6.6667 9.7352 12.3188 12.3188 13.8670 13.8670 13.8747 14.0922 14.0922 14.4593 14.4593 14.4791 16.2136 16.2136 17.7312 17.7475 17.7475 18.2369 20.6722 20.6722 k = 0.0000 0.1667 0.0000 ( 3479 PWs) bands (ev): -86.5367 -86.5340 -47.1082 -47.1082 -47.1070 -47.0958 -47.0946 -47.0946 -40.6737 -17.0486 -17.0475 -17.0475 -8.2316 -8.2310 -8.2310 -8.2243 -8.2241 4.9356 12.3064 12.6593 12.6593 13.0405 13.1551 14.3491 14.4653 14.4653 15.1109 15.4264 15.4936 15.4936 15.9150 17.4085 17.6542 18.0813 19.2052 19.2052 19.9849 k =-0.0833 0.2500-0.0833 ( 3480 PWs) bands (ev): -86.5366 -86.5341 -47.1081 -47.1081 -47.1058 -47.0972 -47.0947 -47.0947 -40.6734 -17.0509 -17.0479 -17.0478 -8.2317 -8.2306 -8.2306 -8.2238 -8.2235 5.1235 12.0196 12.5955 12.6281 13.1750 13.3066 14.1810 14.4543 14.4550 14.9252 15.1155 15.1346 15.6435 16.1370 17.2025 17.5675 18.0169 19.4150 19.4371 20.6836 k =-0.1667 0.3333-0.1667 ( 3475 PWs) bands (ev): -86.5364 -86.5343 -47.1076 -47.1075 -47.1043 -47.0988 -47.0954 -47.0953 -40.6729 -17.0547 -17.0484 -17.0484 -8.2316 -8.2302 -8.2300 -8.2230 -8.2227 5.4556 11.6048 12.4167 12.5540 13.3846 13.5040 13.9142 14.3203 14.3997 14.7054 14.8536 14.8893 15.8183 16.3059 17.1628 17.4927 18.0383 19.4351 19.6785 20.5334 k =-0.2500 0.4167-0.2500 ( 3470 PWs) bands (ev): -86.5362 -86.5346 -47.1067 -47.1065 -47.1026 -47.1006 -47.0965 -47.0963 -40.6724 -17.0588 -17.0490 -17.0489 -8.2315 -8.2298 -8.2295 -8.2220 -8.2219 5.8948 10.9744 12.2589 12.4867 13.5787 13.6666 13.7557 14.1733 14.3210 14.5799 14.6403 14.7870 15.9636 16.3161 17.2663 17.5173 18.0893 18.9024 19.7784 20.4278 k =-0.3333 0.5000-0.3333 ( 3474 PWs) bands (ev): -86.5359 -86.5349 -47.1055 -47.1052 -47.1025 -47.1008 -47.0980 -47.0977 -40.6719 -17.0622 -17.0496 -17.0493 -8.2312 -8.2295 -8.2291 -8.2211 -8.2211 6.3597 10.2833 12.1862 12.4271 13.7084 13.7237 13.8450 14.1167 14.2433 14.4741 14.4992 14.6773 16.0746 16.2416 17.4250 17.6338 17.9672 18.5114 19.7443 20.2229 k = 0.5833-0.4167 0.5833 ( 3466 PWs) bands (ev): -86.5355 -86.5353 -47.1044 -47.1038 -47.1036 -47.0996 -47.0993 -47.0990 -40.6717 -17.0639 -17.0500 -17.0494 -8.2311 -8.2293 -8.2290 -8.2208 -8.2205 6.6715 9.8450 12.1829 12.3707 13.7577 13.8168 13.8817 14.1638 14.1675 14.4361 14.4418 14.5466 16.1518 16.1674 17.5510 17.7230 17.7342 18.5140 19.7576 19.8614 k = 0.5000-0.3333 0.5000 ( 3460 PWs) bands (ev): -86.5356 -86.5351 -47.1058 -47.1023 -47.1018 -47.1013 -47.1011 -47.0974 -40.6717 -17.0635 -17.0500 -17.0492 -8.2310 -8.2293 -8.2291 -8.2210 -8.2205 6.6011 9.9442 12.2273 12.3203 13.7177 13.8586 13.8666 14.0795 14.2382 14.4198 14.4807 14.5679 16.0622 16.2657 17.6104 17.6496 17.7565 18.5559 19.6802 19.9692 k = 0.4167-0.2500 0.4167 ( 3464 PWs) bands (ev): -86.5360 -86.5348 -47.1070 -47.1030 -47.1028 -47.1005 -47.1000 -47.0961 -40.6720 -17.0611 -17.0498 -17.0488 -8.2311 -8.2295 -8.2294 -8.2215 -8.2211 6.2106 10.5112 12.2873 12.3168 13.6191 13.7938 13.8285 14.0430 14.3081 14.4659 14.5939 14.6866 15.9636 16.3800 17.4418 17.5554 18.0333 18.6738 19.7276 20.2050 k = 0.3333-0.1667 0.3333 ( 3457 PWs) bands (ev): -86.5363 -86.5345 -47.1079 -47.1046 -47.1045 -47.0987 -47.0983 -47.0951 -40.6725 -17.0574 -17.0492 -17.0483 -8.2313 -8.2300 -8.2298 -8.2224 -8.2219 5.7406 11.2313 12.2868 12.4600 13.4792 13.6701 13.8264 14.1152 14.3867 14.6052 14.7437 14.7771 15.8431 16.4755 17.2359 17.5113 18.1021 19.1893 19.8658 20.1327 k = 0.2500-0.0833 0.2500 ( 3481 PWs) bands (ev): -86.5365 -86.5343 -47.1083 -47.1060 -47.1059 -47.0971 -47.0968 -47.0946 -40.6731 -17.0534 -17.0486 -17.0478 -8.2314 -8.2306 -8.2302 -8.2233 -8.2229 5.3309 11.8377 12.3320 12.6213 13.2890 13.4700 14.0929 14.2282 14.4551 14.7714 14.9060 14.9472 15.6992 16.4123 17.2173 17.5159 18.0316 19.4316 19.8135 20.3905 k = 0.1667-0.0000 0.1667 ( 3481 PWs) bands (ev): -86.5367 -86.5341 -47.1083 -47.1071 -47.1071 -47.0958 -47.0957 -47.0945 -40.6735 -17.0501 -17.0479 -17.0475 -8.2314 -8.2310 -8.2307 -8.2240 -8.2238 5.0439 12.2476 12.4278 12.6798 13.1299 13.2677 14.3420 14.3653 14.4712 15.0074 15.0761 15.3124 15.5841 16.1562 17.4048 17.5554 17.9956 19.2973 19.4431 20.3835 k = 0.0000 0.3333 0.0000 ( 3479 PWs) bands (ev): -86.5366 -86.5342 -47.1085 -47.1085 -47.1041 -47.0990 -47.0943 -47.0943 -40.6732 -17.0520 -17.0483 -17.0483 -8.2322 -8.2301 -8.2301 -8.2237 -8.2233 5.2527 11.7128 12.7549 12.7549 13.1641 13.3481 13.9447 14.5070 14.5070 14.9058 15.1206 15.1206 15.4213 16.1060 16.8515 17.5320 18.0808 19.4105 19.4105 21.1492 k =-0.0833 0.4167-0.0833 ( 3477 PWs) bands (ev): -86.5364 -86.5344 -47.1085 -47.1084 -47.1022 -47.1011 -47.0944 -47.0944 -40.6728 -17.0548 -17.0489 -17.0489 -8.2325 -8.2296 -8.2295 -8.2231 -8.2229 5.5258 11.3834 12.6868 12.7552 13.3142 13.4761 13.6789 14.4800 14.5113 14.7402 14.8458 14.9245 15.5278 16.2499 16.7181 17.4522 18.1341 19.2403 19.3699 21.1515 k =-0.1667 0.5000-0.1667 ( 3486 PWs) bands (ev): -86.5362 -86.5346 -47.1080 -47.1079 -47.1032 -47.1002 -47.0951 -47.0950 -40.6723 -17.0580 -17.0498 -17.0494 -8.2323 -8.2292 -8.2290 -8.2224 -8.2222 5.9117 11.0037 12.3694 12.6972 13.5044 13.5076 13.6710 14.2983 14.4697 14.5551 14.6028 14.8870 15.6981 16.2671 16.8442 17.4344 18.2395 18.7363 19.2431 20.7476 k =-0.2500 0.5833-0.2500 ( 3476 PWs) bands (ev): -86.5359 -86.5348 -47.1072 -47.1069 -47.1051 -47.0984 -47.0961 -47.0960 -40.6718 -17.0609 -17.0508 -17.0497 -8.2319 -8.2291 -8.2286 -8.2220 -8.2214 6.3458 10.5350 12.0429 12.6175 13.5309 13.6530 13.8160 14.1754 14.3867 14.4605 14.4610 14.8155 15.8741 16.1569 17.0425 17.5251 18.0864 18.4577 19.0737 20.2356 k = 0.6667-0.3333 0.6667 ( 3455 PWs) bands (ev): -86.5356 -86.5351 -47.1069 -47.1058 -47.1055 -47.0975 -47.0973 -47.0967 -40.6716 -17.0625 -17.0517 -17.0498 -8.2313 -8.2292 -8.2285 -8.2217 -8.2207 6.6950 10.1247 11.8856 12.5199 13.5752 13.7480 13.9068 14.1988 14.3064 14.3930 14.4247 14.6821 16.0276 16.0411 17.2000 17.6504 17.7601 18.5418 19.0009 19.7632 k = 0.5833-0.2500 0.5833 ( 3455 PWs) bands (ev): -86.5355 -86.5353 -47.1080 -47.1043 -47.1039 -47.0992 -47.0990 -47.0954 -40.6715 -17.0626 -17.0522 -17.0496 -8.2308 -8.2295 -8.2286 -8.2217 -8.2205 6.7571 10.0651 11.8690 12.4149 13.5599 13.8106 13.9353 14.1974 14.3072 14.4046 14.4202 14.6058 15.9011 16.2091 17.3665 17.6222 17.6749 18.6316 19.2003 19.4038 k = 0.5000-0.1667 0.5000 ( 3461 PWs) bands (ev): -86.5358 -86.5350 -47.1088 -47.1026 -47.1021 -47.1010 -47.1008 -47.0944 -40.6717 -17.0611 -17.0521 -17.0492 -8.2308 -8.2296 -8.2290 -8.2219 -8.2207 6.4834 10.4292 11.9752 12.3232 13.5025 13.8704 13.8981 14.0508 14.3147 14.4459 14.5227 14.6809 15.7789 16.4015 17.4137 17.5141 17.8825 18.7487 19.1906 19.6059 k = 0.4167-0.0833 0.4167 ( 3468 PWs) bands (ev): -86.5361 -86.5347 -47.1091 -47.1028 -47.1026 -47.1007 -47.1002 -47.0939 -40.6721 -17.0587 -17.0513 -17.0487 -8.2311 -8.2296 -8.2296 -8.2223 -8.2213 6.0590 10.9679 12.2378 12.2678 13.4244 13.8021 13.8472 13.9840 14.3930 14.5385 14.6538 14.7333 15.6654 16.6348 17.1224 17.5290 18.3283 18.8543 19.2769 19.9464 k = 0.3333 0.0000 0.3333 ( 3475 PWs) bands (ev): -86.5363 -86.5344 -47.1089 -47.1045 -47.1044 -47.0988 -47.0984 -47.0940 -40.6726 -17.0559 -17.0499 -17.0482 -8.2313 -8.2302 -8.2298 -8.2229 -8.2221 5.6472 11.4444 12.2673 12.5699 13.3283 13.6614 13.8333 14.0942 14.4747 14.7106 14.7518 14.7847 15.5929 16.7637 16.9376 17.5318 18.2872 19.1330 19.8812 20.0038 k = 0.0000 0.5000 0.0000 ( 3479 PWs) bands (ev): -86.5363 -86.5344 -47.1089 -47.1089 -47.1034 -47.1000 -47.0940 -47.0940 -40.6725 -17.0565 -17.0494 -17.0494 -8.2331 -8.2289 -8.2289 -8.2230 -8.2229 5.7327 11.0881 12.9024 12.9024 13.3472 13.3884 13.4787 14.5757 14.5757 14.7221 14.7221 14.8826 15.4144 16.1791 16.3758 17.3497 18.1610 19.0873 19.0873 20.5862 k =-0.0833 0.5833-0.0833 ( 3473 PWs) bands (ev): -86.5362 -86.5346 -47.1089 -47.1088 -47.1056 -47.0980 -47.0941 -47.0941 -40.6720 -17.0588 -17.0502 -17.0499 -8.2333 -8.2284 -8.2283 -8.2230 -8.2223 6.0495 10.8123 12.6856 12.9246 13.2973 13.4886 13.5503 14.4511 14.5079 14.5614 14.6003 14.9202 15.4899 16.1734 16.3489 17.2837 18.2291 18.6612 18.8163 20.2483 k =-0.1667 0.6667-0.1667 ( 3468 PWs) bands (ev): -86.5360 -86.5348 -47.1085 -47.1083 -47.1075 -47.0962 -47.0947 -47.0946 -40.6717 -17.0607 -17.0516 -17.0503 -8.2331 -8.2283 -8.2280 -8.2230 -8.2215 6.4220 10.5740 12.1553 12.8635 13.3719 13.6273 13.6808 14.2508 14.3520 14.5003 14.5601 14.9058 15.6617 16.0333 16.5701 17.3378 18.1464 18.3085 18.5627 20.1119 k = 0.7500-0.2500 0.7500 ( 3454 PWs) bands (ev): -86.5357 -86.5350 -47.1090 -47.1074 -47.1073 -47.0958 -47.0957 -47.0947 -40.6714 -17.0614 -17.0533 -17.0504 -8.2324 -8.2285 -8.2278 -8.2229 -8.2209 6.7505 10.3933 11.6979 12.7458 13.3964 13.7123 13.8558 14.1914 14.2900 14.4697 14.4792 14.7996 15.8648 15.9045 16.7504 17.5179 17.8171 18.2981 18.3842 19.9850 k = 0.6667-0.1667 0.6667 ( 3454 PWs) bands (ev): -86.5354 -86.5353 -47.1099 -47.1062 -47.1058 -47.0972 -47.0971 -47.0937 -40.6713 -17.0610 -17.0548 -17.0502 -8.2314 -8.2290 -8.2280 -8.2227 -8.2205 6.8897 10.3639 11.4399 12.5937 13.3875 13.7598 13.9911 14.2481 14.3221 14.3624 14.4831 14.6554 15.7970 16.0697 16.9336 17.6108 17.7253 18.2174 18.4882 19.8304 k = 0.5833-0.0833 0.5833 ( 3465 PWs) bands (ev): -86.5356 -86.5352 -47.1102 -47.1046 -47.1041 -47.0990 -47.0988 -47.0932 -40.6714 -17.0600 -17.0552 -17.0498 -8.2306 -8.2298 -8.2284 -8.2225 -8.2205 6.7546 10.5407 11.4348 12.4418 13.3884 13.8053 14.0635 14.2066 14.2179 14.4245 14.5213 14.6301 15.7133 16.2815 17.2292 17.4711 17.7908 18.1995 18.9463 19.6276 k = 0.5000 0.0000 0.5000 ( 3463 PWs) bands (ev): -86.5358 -86.5349 -47.1099 -47.1027 -47.1022 -47.1009 -47.1007 -47.0933 -40.6717 -17.0594 -17.0537 -17.0492 -8.2305 -8.2299 -8.2290 -8.2224 -8.2208 6.4301 10.7609 11.7599 12.3246 13.4030 13.8753 13.9499 14.0341 14.2486 14.5432 14.5958 14.6464 15.6570 16.5008 17.2614 17.4855 18.0781 18.3914 19.3545 19.4966 k = 0.0000 0.6667 0.0000 ( 3463 PWs) bands (ev): -86.5361 -86.5347 -47.1093 -47.1093 -47.1078 -47.0960 -47.0936 -47.0936 -40.6717 -17.0605 -17.0505 -17.0505 -8.2340 -8.2277 -8.2277 -8.2236 -8.2220 6.2853 10.5858 12.9044 13.0797 13.0797 13.4538 13.5516 14.3646 14.3646 14.6878 14.6878 14.9100 15.4075 15.9928 16.1857 17.1447 18.2178 18.4806 18.4806 19.6924 k =-0.0833 0.7500-0.0833 ( 3452 PWs) bands (ev): -86.5360 -86.5348 -47.1096 -47.1092 -47.1092 -47.0944 -47.0938 -47.0937 -40.6714 -17.0620 -17.0514 -17.0508 -8.2341 -8.2274 -8.2273 -8.2240 -8.2216 6.5717 10.4285 12.4620 13.1028 13.2430 13.4697 13.6550 14.2222 14.2311 14.6490 14.6994 14.9388 15.4836 15.8778 16.2608 17.1185 18.1244 18.2097 18.2293 19.5877 k = 0.8333-0.1667 0.8333 ( 3448 PWs) bands (ev): -86.5358 -86.5350 -47.1107 -47.1087 -47.1086 -47.0944 -47.0944 -47.0932 -40.6712 -17.0622 -17.0531 -17.0510 -8.2336 -8.2276 -8.2272 -8.2240 -8.2211 6.8326 10.3986 11.8928 13.0068 13.2303 13.6968 13.7199 14.1602 14.1756 14.5711 14.6348 14.8804 15.6706 15.7942 16.4044 17.2852 17.8517 17.9912 18.1774 19.7823 k = 0.7500-0.0833 0.7500 ( 3452 PWs) bands (ev): -86.5356 -86.5352 -47.1112 -47.1077 -47.1075 -47.0956 -47.0955 -47.0926 -40.6711 -17.0609 -17.0555 -17.0508 -8.2326 -8.2281 -8.2274 -8.2238 -8.2207 6.9757 10.5505 11.3284 12.8274 13.2258 13.7436 13.9199 14.1937 14.2144 14.5190 14.5513 14.7277 15.7358 15.8853 16.5607 17.5994 17.7792 17.8840 18.0436 19.9586 k = 0.6667-0.0000 0.6667 ( 3468 PWs) bands (ev): -86.5354 -86.5354 -47.1110 -47.1063 -47.1059 -47.0971 -47.0970 -47.0926 -40.6712 -17.0585 -17.0579 -17.0503 -8.2315 -8.2290 -8.2278 -8.2232 -8.2205 6.9430 10.8437 10.9229 12.6218 13.2856 13.7626 14.0512 14.2487 14.3121 14.3710 14.5693 14.5870 15.7083 16.0933 16.8205 17.5806 17.8901 17.8930 18.3094 19.9179 k = 0.0000 0.8333 0.0000 ( 3435 PWs) bands (ev): -86.5359 -86.5348 -47.1110 -47.1096 -47.1096 -47.0934 -47.0934 -47.0931 -40.6712 -17.0633 -17.0512 -17.0512 -8.2347 -8.2269 -8.2269 -8.2246 -8.2214 6.7540 10.2913 12.5876 13.2465 13.2465 13.2488 13.7196 14.1123 14.1123 14.7922 14.7922 14.9409 15.4024 15.7703 16.1700 16.9753 17.9775 17.9775 18.1983 19.2504 k = 0.9167-0.0833 0.9167 ( 3444 PWs) bands (ev): -86.5358 -86.5349 -47.1118 -47.1094 -47.1094 -47.0936 -47.0936 -47.0923 -40.6711 -17.0636 -17.0520 -17.0514 -8.2345 -8.2269 -8.2268 -8.2248 -8.2212 6.9104 10.2662 12.2803 13.1146 13.2314 13.4841 13.7598 14.0590 14.0622 14.7471 14.7731 14.9302 15.4898 15.7268 16.2244 17.0207 17.8170 17.8256 18.1615 19.3500 k = 0.8333 0.0000 0.8333 ( 3448 PWs) bands (ev): -86.5357 -86.5350 -47.1119 -47.1088 -47.1087 -47.0943 -47.0943 -47.0922 -40.6710 -17.0626 -17.0537 -17.0512 -8.2338 -8.2273 -8.2270 -8.2245 -8.2209 6.9892 10.3858 11.7685 13.0658 13.1161 13.7429 13.7547 14.1011 14.1104 14.6398 14.6646 14.8379 15.6820 15.7128 16.3495 17.3000 17.7381 17.7685 18.0846 19.7138 k = 0.0000-1.0000 0.0000 ( 3442 PWs) bands (ev): -86.5358 -86.5349 -47.1122 -47.1097 -47.1097 -47.0933 -47.0933 -47.0920 -40.6710 -17.0643 -17.0515 -17.0515 -8.2349 -8.2266 -8.2266 -8.2251 -8.2212 6.9429 10.2040 12.4781 13.1111 13.3249 13.3249 13.7861 14.0089 14.0089 14.8411 14.8411 14.9537 15.4006 15.7098 16.1612 16.9082 17.7830 17.7830 18.1672 19.1470 k =-0.1667 0.3333 0.0000 ( 3479 PWs) bands (ev): -86.5365 -86.5343 -47.1086 -47.1074 -47.1042 -47.0989 -47.0955 -47.0942 -40.6730 -17.0533 -17.0488 -17.0481 -8.2319 -8.2302 -8.2300 -8.2234 -8.2230 5.3552 11.6900 12.4929 12.7219 13.2449 13.4591 13.9301 14.3603 14.4964 14.8050 14.9295 14.9631 15.5513 16.3760 16.9917 17.5170 18.0974 19.3512 19.5639 20.9996 k =-0.2500 0.4167-0.0833 ( 3470 PWs) bands (ev): -86.5363 -86.5345 -47.1087 -47.1063 -47.1024 -47.1009 -47.0966 -47.0942 -40.6725 -17.0566 -17.0497 -17.0486 -8.2318 -8.2297 -8.2295 -8.2227 -8.2222 5.7156 11.2835 12.3669 12.5792 13.3887 13.6432 13.7249 14.1981 14.4769 14.6273 14.7183 14.8438 15.6458 16.5302 16.9491 17.4937 18.2321 19.0790 19.4207 20.6926 k =-0.3333 0.5000-0.1667 ( 3466 PWs) bands (ev): -86.5360 -86.5347 -47.1083 -47.1050 -47.1028 -47.1005 -47.0981 -47.0948 -40.6720 -17.0598 -17.0506 -17.0491 -8.2315 -8.2295 -8.2291 -8.2220 -8.2214 6.1548 10.7462 12.1613 12.4531 13.5088 13.7140 13.8225 14.0837 14.4178 14.4505 14.5811 14.7832 15.7836 16.4038 17.1638 17.5240 18.1966 18.6764 19.2167 20.3517 k = 0.5833-0.4167 0.7500 ( 3463 PWs) bands (ev): -86.5357 -86.5350 -47.1075 -47.1047 -47.1033 -47.0998 -47.0987 -47.0957 -40.6717 -17.0623 -17.0512 -17.0495 -8.2311 -8.2295 -8.2288 -8.2216 -8.2207 6.5667 10.2035 12.0130 12.4195 13.5857 13.7984 13.8893 14.1106 14.3460 14.3811 14.4695 14.6793 15.9167 16.2451 17.3669 17.5907 17.8291 18.6747 19.0857 19.9305 k = 0.5000-0.3333 0.6667 ( 3456 PWs) bands (ev): -86.5354 -86.5354 -47.1065 -47.1060 -47.1016 -47.1015 -47.0971 -47.0970 -40.6716 -17.0631 -17.0514 -17.0496 -8.2309 -8.2295 -8.2286 -8.2214 -8.2205 6.7520 9.9608 11.9698 12.4121 13.6207 13.8289 13.8864 14.2081 14.2729 14.4031 14.4195 14.5902 16.0006 16.1510 17.4890 17.5057 17.7551 18.6885 19.0834 19.6988 k =-0.1667 0.5000 0.0000 ( 3473 PWs) bands (ev): -86.5363 -86.5345 -47.1090 -47.1078 -47.1033 -47.1001 -47.0951 -47.0939 -40.6724 -17.0571 -17.0500 -17.0492 -8.2327 -8.2290 -8.2290 -8.2228 -8.2224 5.8236 11.0746 12.6587 12.6879 13.3898 13.5144 13.5947 14.3731 14.5394 14.6247 14.6445 14.8907 15.5266 16.4239 16.5129 17.3958 18.2328 18.9930 18.9932 20.8905 k =-0.2500 0.5833-0.0833 ( 3469 PWs) bands (ev): -86.5360 -86.5347 -47.1091 -47.1068 -47.1053 -47.0982 -47.0962 -47.0939 -40.6719 -17.0594 -17.0512 -17.0497 -8.2325 -8.2289 -8.2284 -8.2226 -8.2217 6.2063 10.7710 12.2454 12.6305 13.4465 13.5980 13.7408 14.1944 14.4293 14.5340 14.5534 14.8607 15.6280 16.2915 16.7305 17.4088 18.3141 18.4429 18.7473 20.6173 k = 0.6667-0.3333 0.8333 ( 3460 PWs) bands (ev): -86.5358 -86.5350 -47.1088 -47.1071 -47.1053 -47.0977 -47.0965 -47.0944 -40.6716 -17.0611 -17.0526 -17.0501 -8.2319 -8.2290 -8.2281 -8.2225 -8.2210 6.5911 10.4591 11.8348 12.5930 13.4633 13.7306 13.8641 14.1242 14.3571 14.4555 14.4780 14.7894 15.7734 16.1104 16.9655 17.5028 17.8874 18.4411 18.5480 20.2925 k = 0.5833-0.2500 0.7500 ( 3462 PWs) bands (ev): -86.5355 -86.5353 -47.1086 -47.1077 -47.1037 -47.0994 -47.0954 -47.0950 -40.6714 -17.0616 -17.0536 -17.0502 -8.2312 -8.2295 -8.2280 -8.2224 -8.2205 6.8314 10.2490 11.6309 12.5354 13.4617 13.7916 13.9214 14.2194 14.3451 14.3763 14.4351 14.6780 15.8767 16.0185 17.1318 17.5046 17.7534 18.3890 18.5018 20.0669 k = 0.5000-0.1667 0.6667 ( 3456 PWs) bands (ev): -86.5355 -86.5352 -47.1093 -47.1065 -47.1019 -47.1013 -47.0968 -47.0941 -40.6714 -17.0612 -17.0538 -17.0500 -8.2307 -8.2299 -8.2282 -8.2223 -8.2205 6.7798 10.3283 11.6230 12.4603 13.4492 13.8258 13.9386 14.1991 14.3099 14.4078 14.4594 14.6603 15.7885 16.1611 17.3311 17.3895 17.7508 18.3711 18.6598 20.0176 k = 0.4167-0.0833 0.5833 ( 3461 PWs) bands (ev): -86.5358 -86.5349 -47.1096 -47.1049 -47.1031 -47.1000 -47.0985 -47.0936 -40.6717 -17.0600 -17.0531 -17.0495 -8.2311 -8.2296 -8.2286 -8.2224 -8.2209 6.4733 10.6408 11.8307 12.3905 13.4334 13.8301 13.9295 14.0265 14.3124 14.5038 14.5452 14.7161 15.6841 16.3741 17.1826 17.4916 17.9834 18.4848 18.7795 20.1991 k = 0.3333 0.0000 0.5000 ( 3472 PWs) bands (ev): -86.5361 -86.5347 -47.1094 -47.1048 -47.1029 -47.1004 -47.0982 -47.0936 -40.6721 -17.0584 -17.0515 -17.0490 -8.2316 -8.2294 -8.2291 -8.2225 -8.2215 6.0771 10.9727 12.2464 12.3574 13.4056 13.7260 13.8168 14.0553 14.4073 14.5882 14.6082 14.7722 15.6123 16.6117 16.9163 17.4958 18.4099 18.7349 18.8606 20.5230 k =-0.1667 0.6667-0.0000 ( 3463 PWs) bands (ev): -86.5360 -86.5347 -47.1095 -47.1082 -47.1076 -47.0961 -47.0948 -47.0935 -40.6717 -17.0605 -17.0512 -17.0504 -8.2335 -8.2281 -8.2278 -8.2233 -8.2218 6.3561 10.6019 12.4545 12.8443 13.4283 13.4756 13.6410 14.2836 14.3581 14.5454 14.6529 14.9101 15.5214 16.0690 16.3820 17.2411 18.2717 18.3282 18.4340 20.0499 k = 0.7500-0.2500 0.9167 ( 3456 PWs) bands (ev): -86.5358 -86.5349 -47.1097 -47.1091 -47.1071 -47.0959 -47.0946 -47.0936 -40.6714 -17.0613 -17.0527 -17.0508 -8.2331 -8.2282 -8.2274 -8.2235 -8.2212 6.6761 10.4840 11.9553 12.7781 13.3945 13.6686 13.7442 14.1583 14.2800 14.4885 14.6276 14.8636 15.6368 15.9307 16.5735 17.3232 17.9137 18.1895 18.2618 20.1570 k = 0.6667-0.1667 0.8333 ( 3465 PWs) bands (ev): -86.5356 -86.5351 -47.1103 -47.1090 -47.1056 -47.0974 -47.0942 -47.0935 -40.6712 -17.0609 -17.0548 -17.0509 -8.2323 -8.2287 -8.2273 -8.2235 -8.2207 6.9069 10.4939 11.4711 12.6971 13.3323 13.7580 13.8908 14.1613 14.2686 14.4466 14.5557 14.7595 15.7800 15.8382 16.7462 17.5000 17.7190 18.0475 18.1440 20.2806 k = 0.5833-0.0833 0.7500 ( 3461 PWs) bands (ev): -86.5354 -86.5354 -47.1107 -47.1081 -47.1039 -47.0992 -47.0952 -47.0929 -40.6712 -17.0595 -17.0566 -17.0506 -8.2312 -8.2295 -8.2275 -8.2232 -8.2205 6.9446 10.6357 11.1705 12.5810 13.3225 13.7844 13.9873 14.2251 14.3198 14.3760 14.5362 14.6452 15.7299 15.9935 16.9515 17.4629 17.7920 18.0180 18.2008 20.2904 k = 0.5000 0.0000 0.6667 ( 3464 PWs) bands (ev): -86.5356 -86.5351 -47.1105 -47.1067 -47.1020 -47.1011 -47.0967 -47.0930 -40.6714 -17.0594 -17.0558 -17.0501 -8.2304 -8.2303 -8.2280 -8.2228 -8.2205 6.7718 10.6628 11.3471 12.4613 13.3667 13.8219 14.0286 14.1168 14.2942 14.4156 14.5966 14.6147 15.6855 16.1930 17.2724 17.3255 17.7986 18.0947 18.5853 20.2184 k = 0.8333-0.1667 1.0000 ( 3439 PWs) bands (ev): -86.5358 -86.5349 -47.1109 -47.1097 -47.1085 -47.0945 -47.0933 -47.0931 -40.6712 -17.0627 -17.0521 -17.0513 -8.2341 -8.2274 -8.2269 -8.2244 -8.2212 6.7973 10.3541 12.2109 12.9514 13.3637 13.5143 13.7272 14.1176 14.1618 14.6149 14.7474 14.9116 15.5273 15.7896 16.3230 17.1190 17.8775 17.9845 18.1879 19.6318 k = 0.7500-0.0833 0.9167 ( 3445 PWs) bands (ev): -86.5357 -86.5350 -47.1115 -47.1097 -47.1073 -47.0957 -47.0934 -47.0925 -40.6711 -17.0621 -17.0537 -17.0515 -8.2335 -8.2278 -8.2268 -8.2244 -8.2209 6.9633 10.4271 11.7529 12.8152 13.2953 13.7443 13.7639 14.1040 14.1604 14.5284 14.7044 14.8341 15.6507 15.7346 16.4727 17.2987 17.6724 17.8715 18.0864 20.0014 k = 0.6667 0.0000 0.8333 ( 3459 PWs) bands (ev): -86.5355 -86.5352 -47.1115 -47.1091 -47.1057 -47.0973 -47.0941 -47.0924 -40.6711 -17.0604 -17.0560 -17.0512 -8.2324 -8.2286 -8.2270 -8.2240 -8.2206 7.0154 10.6531 11.2364 12.7116 13.2585 13.7648 13.9157 14.1748 14.2263 14.4513 14.6317 14.7059 15.7125 15.8161 16.6578 17.5517 17.6746 17.8564 17.9625 20.3015 k =-0.1667-1.0000-0.0000 ( 3452 PWs) bands (ev): -86.5358 -86.5350 -47.1120 -47.1098 -47.1086 -47.0944 -47.0932 -47.0921 -40.6710 -17.0634 -17.0524 -17.0517 -8.2343 -8.2272 -8.2266 -8.2249 -8.2210 6.9709 10.2946 12.1183 12.9237 13.3293 13.5713 13.7705 14.0411 14.0742 14.6649 14.7921 14.8996 15.5314 15.7110 16.2966 17.0767 17.7104 17.8142 18.1254 19.5363 k = 0.6667-0.3333 1.0000 ( 3470 PWs) bands (ev): -86.5358 -86.5349 -47.1099 -47.1072 -47.1052 -47.0978 -47.0964 -47.0933 -40.6716 -17.0602 -17.0531 -17.0502 -8.2321 -8.2290 -8.2279 -8.2229 -8.2211 6.5433 10.6266 11.8818 12.5316 13.4286 13.7498 13.8360 14.0785 14.3429 14.4770 14.6013 14.7812 15.6333 16.1683 16.8640 17.4246 17.9756 18.2981 18.4243 20.6928 k = 0.5833-0.2500 0.9167 ( 3458 PWs) bands (ev): -86.5356 -86.5351 -47.1101 -47.1086 -47.1034 -47.0996 -47.0949 -47.0933 -40.6713 -17.0602 -17.0549 -17.0507 -8.2314 -8.2296 -8.2275 -8.2231 -8.2206 6.8296 10.5603 11.4746 12.5301 13.3822 13.8324 13.8925 14.1125 14.3268 14.4096 14.5634 14.7168 15.7055 15.9860 17.0546 17.3999 17.6933 18.1076 18.2861 20.7412 k = 0.5000-0.1667 0.8333 ( 3460 PWs) bands (ev): -86.5354 -86.5354 -47.1100 -47.1093 -47.1015 -47.1015 -47.0938 -47.0938 -40.6712 -17.0600 -17.0558 -17.0509 -8.2307 -8.2303 -8.2273 -8.2232 -8.2204 6.9462 10.5429 11.3068 12.5380 13.3598 13.8353 13.8962 14.2104 14.3135 14.3906 14.5081 14.6905 15.7866 15.8692 17.1655 17.2624 17.7483 18.0973 18.0982 20.7455 k = 0.6667-0.1667 1.0000 ( 3441 PWs) bands (ev): -86.5357 -86.5351 -47.1107 -47.1099 -47.1055 -47.0975 -47.0934 -47.0931 -40.6712 -17.0609 -17.0543 -17.0515 -8.2326 -8.2287 -8.2270 -8.2239 -8.2207 6.8996 10.5331 11.6213 12.6158 13.3668 13.7966 13.7999 14.1068 14.2560 14.4269 14.6734 14.7813 15.6482 15.8206 16.7393 17.3777 17.6108 17.9848 18.1269 20.6236 k = 0.5833-0.0833 0.9167 ( 3451 PWs) bands (ev): -86.5355 -86.5353 -47.1111 -47.1101 -47.1036 -47.0994 -47.0931 -47.0928 -40.6711 -17.0596 -17.0563 -17.0517 -8.2316 -8.2296 -8.2268 -8.2240 -8.2205 7.0189 10.7242 11.2225 12.5266 13.3320 13.8113 13.8749 14.1597 14.2667 14.3671 14.6493 14.7194 15.7176 15.7405 16.9165 17.3476 17.5963 17.9147 17.9470 21.0462 k = 0.5000 0.0000 0.8333 ( 3454 PWs) bands (ev): -86.5354 -86.5353 -47.1109 -47.1097 -47.1016 -47.1014 -47.0937 -47.0927 -40.6711 -17.0586 -17.0573 -17.0514 -8.2306 -8.2305 -8.2270 -8.2237 -8.2204 6.9911 10.8188 11.0774 12.5093 13.3298 13.8283 13.9040 14.1687 14.3301 14.3358 14.6330 14.6633 15.6972 15.8377 17.1326 17.2036 17.6841 17.9443 17.9990 21.0967 k =-0.3333-1.0000 0.0000 ( 3442 PWs) bands (ev): -86.5356 -86.5351 -47.1116 -47.1102 -47.1056 -47.0974 -47.0930 -47.0923 -40.6710 -17.0611 -17.0547 -17.0520 -8.2327 -8.2286 -8.2266 -8.2244 -8.2206 7.0291 10.5608 11.5289 12.5831 13.3419 13.7838 13.8167 14.1190 14.1916 14.4263 14.7198 14.7796 15.6520 15.7108 16.6759 17.3783 17.4895 17.8750 17.9808 20.6103 k =-0.5000-1.0000 0.0000 ( 3448 PWs) bands (ev): -86.5354 -86.5354 -47.1114 -47.1105 -47.1015 -47.1015 -47.0926 -47.0926 -40.6710 -17.0579 -17.0579 -17.0522 -8.2306 -8.2306 -8.2266 -8.2242 -8.2204 7.0594 10.9843 10.9843 12.4269 13.3488 13.8404 13.8404 14.1695 14.2934 14.2934 14.6904 14.7089 15.6980 15.6980 17.1256 17.1256 17.5802 17.8307 17.9047 21.6098 the Fermi energy is 16.4477 ev ! total energy = -1018.66750540 Ry estimated scf accuracy < 2.7E-10 Ry smearing contrib. (-TS) = 0.00163271 Ry internal energy E=F+TS = -1018.66913811 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -561.37476450 Ry hartree contribution = 323.80434827 Ry xc contribution = -146.14282807 Ry ewald contribution = -634.95589381 Ry convergence has been achieved in 29 iterations negative rho (up, down): 5.898E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 BFGS Geometry Optimization Energy error = 0.0E+00 Gradient error = 1.1E-30 bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 4.0E-05 Ry, force < 1.0E-04 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -1018.6675054022 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Ge 0.0000000000 0.0000000000 0.0000000000 Ni 0.7500000000 0.7500000000 0.7500000000 Ni 0.2500000000 0.2500000000 0.2500000000 Ti 0.5000000000 0.5000000000 0.5000000000 End final coordinates Writing output data file ./out/aiida.save/ init_run : 2.88s CPU 3.03s WALL ( 1 calls) electrons : 260.63s CPU 267.01s WALL ( 1 calls) forces : 1.83s CPU 1.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) hinit0 : 0.13s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 228.18s CPU 233.55s WALL ( 29 calls) sum_band : 31.19s CPU 32.18s WALL ( 29 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 30 calls) newd : 0.92s CPU 0.95s WALL ( 30 calls) mix_rho : 0.06s CPU 0.06s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.67s CPU 1.70s WALL ( 4320 calls) cegterg : 221.10s CPU 226.40s WALL ( 2088 calls) Called by *egterg: cdiaghg : 12.21s CPU 12.34s WALL ( 6528 calls) h_psi : 126.62s CPU 131.20s WALL ( 6600 calls) s_psi : 15.42s CPU 15.59s WALL ( 6600 calls) g_psi : 0.63s CPU 0.64s WALL ( 4440 calls) Called by h_psi: h_psi:calbec : 19.84s CPU 20.57s WALL ( 6600 calls) vloc_psi : 91.04s CPU 94.54s WALL ( 6600 calls) add_vuspsi : 15.42s CPU 15.78s WALL ( 6600 calls) General routines calbec : 29.89s CPU 30.92s WALL ( 8976 calls) fft : 0.16s CPU 0.18s WALL ( 341 calls) ffts : 0.01s CPU 0.01s WALL ( 29 calls) fftw : 100.46s CPU 104.22s WALL ( 435290 calls) Parallel routines fft_scatt_xy : 11.46s CPU 11.89s WALL ( 435660 calls) fft_scatt_yz : 30.19s CPU 31.29s WALL ( 435660 calls) PWSCF : 4m25.64s CPU 4m32.40s WALL This run was terminated on: 20:36:27 8May2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=