Program PWSCF v.6.7MaX starts on 12May2025 at 19: 8:11 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) Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 303 303 90 6931 6931 1118 Max 304 304 91 6932 6932 1120 Sum 1213 1213 361 27725 27725 4477 bravais-lattice index = 0 lattice parameter (alat) = 7.9127 a.u. unit-cell volume = 350.3107 (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 press convergence thresh. = 5.0E-02 Exchange-correlation= SLA PW PSX PSC ( 1 4 10 8 0 0 0) nstep = 50 celldm(1)= 7.912665 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) = ( -0.707107 -0.707107 0.000000 ) a(2) = ( -0.707107 0.000000 -0.707107 ) a(3) = ( 0.000000 -0.707107 -0.707107 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.707107 -0.707107 0.707107 ) b(2) = ( -0.707107 0.707107 -0.707107 ) b(3) = ( 0.707107 -0.707107 -0.707107 ) 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) = ( -1.0606602 -1.0606602 -1.0606602 ) 3 Ni tau( 3) = ( -0.3535534 -0.3535534 -0.3535534 ) 4 Ti tau( 4) = ( -0.7071068 -0.7071068 -0.7071068 ) 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) = ( 0.0589256 -0.0589256 -0.0589256), wk = 0.0092593 k( 3) = ( 0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 k( 4) = ( 0.1767767 -0.1767767 -0.1767767), wk = 0.0092593 k( 5) = ( 0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 k( 6) = ( 0.2946278 -0.2946278 -0.2946278), wk = 0.0092593 k( 7) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0046296 k( 8) = ( 0.0000000 0.0000000 -0.1178511), wk = 0.0069444 k( 9) = ( 0.0589256 -0.0589256 -0.1767767), wk = 0.0277778 k( 10) = ( 0.1178511 -0.1178511 -0.2357023), wk = 0.0277778 k( 11) = ( 0.1767767 -0.1767767 -0.2946278), wk = 0.0277778 k( 12) = ( 0.2357023 -0.2357023 -0.3535534), wk = 0.0277778 k( 13) = ( -0.4124790 0.4124790 0.2946278), wk = 0.0277778 k( 14) = ( -0.3535534 0.3535534 0.2357023), wk = 0.0277778 k( 15) = ( -0.2946278 0.2946278 0.1767767), wk = 0.0277778 k( 16) = ( -0.2357023 0.2357023 0.1178511), wk = 0.0277778 k( 17) = ( -0.1767767 0.1767767 0.0589256), wk = 0.0277778 k( 18) = ( -0.1178511 0.1178511 0.0000000), wk = 0.0138889 k( 19) = ( 0.0000000 0.0000000 -0.2357023), wk = 0.0069444 k( 20) = ( 0.0589256 -0.0589256 -0.2946278), wk = 0.0277778 k( 21) = ( 0.1178511 -0.1178511 -0.3535534), wk = 0.0277778 k( 22) = ( 0.1767767 -0.1767767 -0.4124790), wk = 0.0277778 k( 23) = ( -0.4714045 0.4714045 0.2357023), wk = 0.0277778 k( 24) = ( -0.4124790 0.4124790 0.1767767), wk = 0.0277778 k( 25) = ( -0.3535534 0.3535534 0.1178511), wk = 0.0277778 k( 26) = ( -0.2946278 0.2946278 0.0589256), wk = 0.0277778 k( 27) = ( -0.2357023 0.2357023 -0.0000000), wk = 0.0138889 k( 28) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0069444 k( 29) = ( 0.0589256 -0.0589256 -0.4124790), wk = 0.0277778 k( 30) = ( 0.1178511 -0.1178511 -0.4714045), wk = 0.0277778 k( 31) = ( -0.5303301 0.5303301 0.1767767), wk = 0.0277778 k( 32) = ( -0.4714045 0.4714045 0.1178511), wk = 0.0277778 k( 33) = ( -0.4124790 0.4124790 0.0589256), wk = 0.0277778 k( 34) = ( -0.3535534 0.3535534 0.0000000), wk = 0.0138889 k( 35) = ( 0.0000000 0.0000000 -0.4714045), wk = 0.0069444 k( 36) = ( 0.0589256 -0.0589256 -0.5303301), wk = 0.0277778 k( 37) = ( -0.5892557 0.5892557 0.1178511), wk = 0.0277778 k( 38) = ( -0.5303301 0.5303301 0.0589256), wk = 0.0277778 k( 39) = ( -0.4714045 0.4714045 0.0000000), wk = 0.0138889 k( 40) = ( 0.0000000 0.0000000 -0.5892557), wk = 0.0069444 k( 41) = ( -0.6481812 0.6481812 0.0589256), wk = 0.0277778 k( 42) = ( -0.5892557 0.5892557 0.0000000), wk = 0.0138889 k( 43) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0034722 k( 44) = ( 0.0000000 -0.1178511 -0.2357023), wk = 0.0277778 k( 45) = ( 0.0589256 -0.1767767 -0.2946278), wk = 0.0555556 k( 46) = ( 0.1178511 -0.2357023 -0.3535534), wk = 0.0555556 k( 47) = ( -0.5303301 0.4124790 0.2946278), wk = 0.0555556 k( 48) = ( -0.4714045 0.3535534 0.2357023), wk = 0.0277778 k( 49) = ( 0.0000000 -0.1178511 -0.3535534), wk = 0.0277778 k( 50) = ( 0.0589256 -0.1767767 -0.4124790), wk = 0.0555556 k( 51) = ( -0.5892557 0.4714045 0.2357023), wk = 0.0555556 k( 52) = ( -0.5303301 0.4124790 0.1767767), wk = 0.0555556 k( 53) = ( -0.4714045 0.3535534 0.1178511), wk = 0.0555556 k( 54) = ( -0.4124790 0.2946278 0.0589256), wk = 0.0555556 k( 55) = ( -0.3535534 0.2357023 -0.0000000), wk = 0.0277778 k( 56) = ( 0.0000000 -0.1178511 -0.4714045), wk = 0.0277778 k( 57) = ( -0.6481812 0.5303301 0.1767767), wk = 0.0555556 k( 58) = ( -0.5892557 0.4714045 0.1178511), wk = 0.0555556 k( 59) = ( -0.5303301 0.4124790 0.0589256), wk = 0.0555556 k( 60) = ( -0.4714045 0.3535534 0.0000000), wk = 0.0277778 k( 61) = ( -0.7071068 0.5892557 0.1178511), wk = 0.0277778 k( 62) = ( -0.6481812 0.5303301 0.0589256), wk = 0.0555556 k( 63) = ( -0.5892557 0.4714045 0.0000000), wk = 0.0277778 k( 64) = ( 0.0000000 -0.1178511 0.7071068), wk = 0.0138889 k( 65) = ( -0.7071068 0.4714045 0.2357023), wk = 0.0277778 k( 66) = ( -0.6481812 0.4124790 0.1767767), wk = 0.0555556 k( 67) = ( -0.5892557 0.3535534 0.1178511), wk = 0.0277778 k( 68) = ( -0.7071068 0.4714045 0.1178511), wk = 0.0277778 k( 69) = ( -0.6481812 0.4124790 0.0589256), wk = 0.0555556 k( 70) = ( -0.5892557 0.3535534 0.0000000), wk = 0.0277778 k( 71) = ( -0.0000000 -0.2357023 0.7071068), wk = 0.0138889 k( 72) = ( 0.0000000 -0.3535534 0.7071068), wk = 0.0069444 Dense grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 70.93 MB Estimated total dynamical RAM > 283.74 MB Check: negative core charge= -0.000011 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 3.5 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 13.5 secs total energy = -941.41405345 Ry estimated scf accuracy < 108.95158662 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 26.8 secs total energy = -997.82007599 Ry estimated scf accuracy < 284.12191307 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 37.8 secs total energy = -1020.46475953 Ry estimated scf accuracy < 34.62249089 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 45.4 secs total energy = -1018.90296933 Ry estimated scf accuracy < 12.29951005 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): 5.186E-04 0.000E+00 total cpu time spent up to now is 53.3 secs total energy = -1018.57166148 Ry estimated scf accuracy < 3.69303928 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 3.0 negative rho (up, down): 4.140E-04 0.000E+00 total cpu time spent up to now is 61.3 secs total energy = -1018.72372809 Ry estimated scf accuracy < 0.70117357 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.8 negative rho (up, down): 1.353E-03 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -1018.44296388 Ry estimated scf accuracy < 0.77374304 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.8 negative rho (up, down): 1.325E-03 0.000E+00 total cpu time spent up to now is 78.1 secs total energy = -1018.97237319 Ry estimated scf accuracy < 10.06298849 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.1 negative rho (up, down): 1.392E-03 0.000E+00 total cpu time spent up to now is 84.3 secs total energy = -1019.02645399 Ry estimated scf accuracy < 9.39398250 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): 1.145E-03 0.000E+00 total cpu time spent up to now is 90.7 secs total energy = -1018.75475433 Ry estimated scf accuracy < 11.43459318 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): 8.895E-04 0.000E+00 total cpu time spent up to now is 97.4 secs total energy = -1018.56885718 Ry estimated scf accuracy < 3.70436469 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): 7.731E-04 0.000E+00 total cpu time spent up to now is 105.0 secs total energy = -1018.66435233 Ry estimated scf accuracy < 0.18031496 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 1.4 negative rho (up, down): 7.520E-04 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -1018.66709913 Ry estimated scf accuracy < 0.03754664 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 1.7 negative rho (up, down): 7.324E-04 0.000E+00 total cpu time spent up to now is 120.7 secs total energy = -1018.66814333 Ry estimated scf accuracy < 0.01170162 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.2 negative rho (up, down): 7.188E-04 0.000E+00 total cpu time spent up to now is 127.2 secs total energy = -1018.66824182 Ry estimated scf accuracy < 0.01148702 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 1.0 negative rho (up, down): 6.669E-04 0.000E+00 total cpu time spent up to now is 133.2 secs total energy = -1018.66793659 Ry estimated scf accuracy < 0.01108818 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 negative rho (up, down): 6.648E-04 0.000E+00 total cpu time spent up to now is 139.8 secs total energy = -1018.66804429 Ry estimated scf accuracy < 0.00738208 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.1 negative rho (up, down): 6.515E-04 0.000E+00 total cpu time spent up to now is 146.2 secs total energy = -1018.66774609 Ry estimated scf accuracy < 0.00795416 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.0 negative rho (up, down): 6.047E-04 0.000E+00 total cpu time spent up to now is 153.7 secs total energy = -1018.66683524 Ry estimated scf accuracy < 0.00586489 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.46E-06, avg # of iterations = 1.7 negative rho (up, down): 6.022E-04 0.000E+00 total cpu time spent up to now is 162.1 secs total energy = -1018.66734459 Ry estimated scf accuracy < 0.00004459 Ry iteration # 21 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 4.0 negative rho (up, down): 5.956E-04 0.000E+00 total cpu time spent up to now is 172.6 secs total energy = -1018.66731113 Ry estimated scf accuracy < 0.00052931 Ry iteration # 22 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 2.2 negative rho (up, down): 5.790E-04 0.000E+00 total cpu time spent up to now is 181.9 secs total energy = -1018.66729516 Ry estimated scf accuracy < 0.00007242 Ry iteration # 23 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 2.7 negative rho (up, down): 5.849E-04 0.000E+00 total cpu time spent up to now is 191.0 secs total energy = -1018.66731295 Ry estimated scf accuracy < 0.00020236 Ry iteration # 24 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 1.4 negative rho (up, down): 5.887E-04 0.000E+00 total cpu time spent up to now is 198.1 secs total energy = -1018.66731274 Ry estimated scf accuracy < 0.00002863 Ry iteration # 25 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 2.1 negative rho (up, down): 5.885E-04 0.000E+00 total cpu time spent up to now is 205.8 secs total energy = -1018.66731699 Ry estimated scf accuracy < 0.00000805 Ry iteration # 26 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 negative rho (up, down): 5.876E-04 0.000E+00 total cpu time spent up to now is 212.4 secs total energy = -1018.66731700 Ry estimated scf accuracy < 0.00000128 Ry iteration # 27 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 1.9 negative rho (up, down): 5.873E-04 0.000E+00 total cpu time spent up to now is 220.7 secs total energy = -1018.66731710 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 3.2 negative rho (up, down): 5.873E-04 0.000E+00 total cpu time spent up to now is 231.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -86.5513 -86.5485 -47.1225 -47.1225 -47.1225 -47.1091 -47.1091 -47.1091 -40.6915 -17.0646 -17.0646 -17.0646 -8.2472 -8.2472 -8.2472 -8.2404 -8.2404 4.8149 12.6139 12.6139 12.6139 12.9850 12.9850 14.4378 14.4378 14.4378 15.4131 15.4131 15.6459 15.6459 15.6459 17.6795 17.6795 18.3854 19.0003 19.0003 19.0003 k = 0.0589-0.0589-0.0589 ( 3473 PWs) bands (ev): -86.5512 -86.5485 -47.1223 -47.1223 -47.1223 -47.1094 -47.1094 -47.1094 -40.6913 -17.0657 -17.0647 -17.0647 -8.2472 -8.2470 -8.2470 -8.2401 -8.2401 4.8977 12.4948 12.5486 12.5486 13.0864 13.0864 14.4127 14.4127 14.4382 15.2424 15.2424 15.3504 15.8079 15.8079 17.5882 17.5882 18.0294 19.1724 19.1724 19.7303 k = 0.1179-0.1179-0.1179 ( 3482 PWs) bands (ev): -86.5511 -86.5487 -47.1217 -47.1216 -47.1216 -47.1102 -47.1100 -47.1100 -40.6909 -17.0689 -17.0650 -17.0650 -8.2471 -8.2466 -8.2466 -8.2394 -8.2394 5.1395 12.1316 12.4481 12.4481 13.2860 13.2860 14.3244 14.3424 14.3424 14.8381 15.0079 15.0079 16.0105 16.0105 17.4420 17.4420 17.8906 19.5539 19.5539 20.3087 k = 0.1768-0.1768-0.1768 ( 3461 PWs) bands (ev): -86.5509 -86.5489 -47.1207 -47.1206 -47.1206 -47.1115 -47.1111 -47.1111 -40.6904 -17.0732 -17.0655 -17.0655 -8.2471 -8.2460 -8.2460 -8.2384 -8.2384 5.5189 11.5074 12.3738 12.3738 13.4976 13.4976 13.9706 14.2467 14.2467 14.6852 14.7966 14.7966 16.1464 16.1464 17.3944 17.3944 17.9091 19.6065 19.9680 19.9680 k = 0.2357-0.2357-0.2357 ( 3464 PWs) bands (ev): -86.5506 -86.5492 -47.1195 -47.1192 -47.1192 -47.1130 -47.1125 -47.1125 -40.6899 -17.0774 -17.0660 -17.0660 -8.2471 -8.2455 -8.2455 -8.2374 -8.2374 5.9889 10.7229 12.3311 12.3311 13.6804 13.6804 13.7902 14.1574 14.1574 14.6200 14.6200 14.6249 16.1978 16.1978 17.4891 17.4891 17.9180 18.7843 20.3088 20.3088 k = 0.2946-0.2946-0.2946 ( 3474 PWs) bands (ev): -86.5502 -86.5495 -47.1181 -47.1176 -47.1176 -47.1147 -47.1141 -47.1141 -40.6895 -17.0806 -17.0664 -17.0664 -8.2470 -8.2452 -8.2452 -8.2366 -8.2366 6.4429 10.0241 12.3119 12.3119 13.8066 13.8066 13.8097 14.0989 14.0989 14.4934 14.4934 14.5300 16.2011 16.2011 17.6490 17.6490 17.8185 18.3148 20.5192 20.5192 k =-0.3536 0.3536 0.3536 ( 3444 PWs) bands (ev): -86.5499 -86.5499 -47.1168 -47.1161 -47.1159 -47.1159 -47.1158 -47.1158 -40.6893 -17.0817 -17.0665 -17.0665 -8.2470 -8.2450 -8.2450 -8.2364 -8.2364 6.6543 9.7232 12.3069 12.3069 13.8537 13.8537 13.8611 14.0784 14.0784 14.4452 14.4452 14.4647 16.1976 16.1976 17.7137 17.7301 17.7301 18.2168 20.6519 20.6519 k = 0.0000 0.0000-0.1179 ( 3483 PWs) bands (ev): -86.5512 -86.5485 -47.1226 -47.1226 -47.1214 -47.1103 -47.1090 -47.1090 -40.6913 -17.0659 -17.0648 -17.0648 -8.2474 -8.2468 -8.2468 -8.2402 -8.2400 4.9249 12.2941 12.6467 12.6467 13.0283 13.1425 14.3352 14.4512 14.4512 15.0962 15.4112 15.4787 15.4787 15.8994 17.3909 17.6369 18.0607 19.1867 19.1867 19.9643 k = 0.0589-0.0589-0.1768 ( 3480 PWs) bands (ev): -86.5511 -86.5486 -47.1225 -47.1225 -47.1202 -47.1116 -47.1092 -47.1092 -40.6910 -17.0682 -17.0652 -17.0651 -8.2475 -8.2464 -8.2464 -8.2397 -8.2394 5.1126 12.0073 12.5829 12.6157 13.1625 13.2938 14.1672 14.4402 14.4409 14.9106 15.1008 15.1200 15.6282 16.1212 17.1851 17.5503 17.9968 19.3962 19.4183 20.6624 k = 0.1179-0.1179-0.2357 ( 3475 PWs) bands (ev): -86.5509 -86.5488 -47.1220 -47.1219 -47.1187 -47.1133 -47.1099 -47.1098 -40.6905 -17.0720 -17.0657 -17.0657 -8.2475 -8.2460 -8.2458 -8.2388 -8.2386 5.4444 11.5923 12.4044 12.5418 13.3718 13.4910 13.9006 14.3064 14.3857 14.6910 14.8392 14.8748 15.8027 16.2898 17.1458 17.4756 18.0184 19.4159 19.6593 20.5134 k = 0.1768-0.1768-0.2946 ( 3472 PWs) bands (ev): -86.5506 -86.5491 -47.1211 -47.1209 -47.1170 -47.1151 -47.1110 -47.1108 -40.6900 -17.0761 -17.0663 -17.0662 -8.2473 -8.2456 -8.2453 -8.2378 -8.2377 5.8832 10.9618 12.2468 12.4745 13.5657 13.6533 13.7423 14.1596 14.3070 14.5656 14.6261 14.7725 15.9479 16.2999 17.2494 17.5002 18.0700 18.8832 19.7590 20.4080 k = 0.2357-0.2357-0.3536 ( 3474 PWs) bands (ev): -86.5503 -86.5494 -47.1199 -47.1196 -47.1169 -47.1152 -47.1124 -47.1121 -40.6895 -17.0794 -17.0669 -17.0666 -8.2471 -8.2453 -8.2450 -8.2370 -8.2369 6.3477 10.2709 12.1742 12.4150 13.6950 13.7105 13.8316 14.1029 14.2295 14.4600 14.4851 14.6629 16.0587 16.2255 17.4078 17.6166 17.9493 18.4915 19.7251 20.2034 k =-0.4125 0.4125 0.2946 ( 3470 PWs) bands (ev): -86.5500 -86.5497 -47.1188 -47.1182 -47.1180 -47.1140 -47.1138 -47.1135 -40.6893 -17.0811 -17.0673 -17.0667 -8.2469 -8.2452 -8.2448 -8.2367 -8.2364 6.6591 9.8329 12.1708 12.3586 13.7442 13.8035 13.8683 14.1500 14.1537 14.4221 14.4278 14.5323 16.1358 16.1515 17.5336 17.7056 17.7166 18.4941 19.7386 19.8424 k =-0.3536 0.3536 0.2357 ( 3468 PWs) bands (ev): -86.5501 -86.5496 -47.1202 -47.1167 -47.1162 -47.1157 -47.1155 -47.1119 -40.6893 -17.0808 -17.0673 -17.0665 -8.2469 -8.2451 -8.2450 -8.2368 -8.2364 6.5888 9.9321 12.2152 12.3083 13.7044 13.8452 13.8533 14.0658 14.2243 14.4058 14.4667 14.5535 16.0462 16.2496 17.5929 17.6323 17.7389 18.5359 19.6613 19.9500 k =-0.2946 0.2946 0.1768 ( 3464 PWs) bands (ev): -86.5504 -86.5493 -47.1214 -47.1175 -47.1173 -47.1149 -47.1145 -47.1106 -40.6896 -17.0784 -17.0671 -17.0661 -8.2470 -8.2453 -8.2453 -8.2374 -8.2369 6.1987 10.4987 12.2754 12.3046 13.6059 13.7804 13.8151 14.0294 14.2941 14.4518 14.5798 14.6722 15.9478 16.3639 17.4247 17.5381 18.0150 18.6541 19.7084 20.1854 k =-0.2357 0.2357 0.1179 ( 3457 PWs) bands (ev): -86.5507 -86.5490 -47.1223 -47.1191 -47.1189 -47.1132 -47.1128 -47.1096 -40.6901 -17.0747 -17.0665 -17.0656 -8.2471 -8.2459 -8.2456 -8.2383 -8.2378 5.7291 11.2186 12.2749 12.4476 13.4662 13.6569 13.8129 14.1016 14.3727 14.5909 14.7293 14.7627 15.8274 16.4593 17.2191 17.4942 18.0825 19.1700 19.8464 20.1132 k =-0.1768 0.1768 0.0589 ( 3486 PWs) bands (ev): -86.5510 -86.5488 -47.1227 -47.1204 -47.1204 -47.1116 -47.1113 -47.1090 -40.6907 -17.0706 -17.0659 -17.0651 -8.2472 -8.2464 -8.2460 -8.2392 -8.2388 5.3199 11.8251 12.3200 12.6087 13.2763 13.4570 14.0791 14.2145 14.4409 14.7569 14.8915 14.9327 15.6838 16.3963 17.2004 17.4987 18.0115 19.4125 19.7944 20.3701 k =-0.1179 0.1179 0.0000 ( 3481 PWs) bands (ev): -86.5511 -86.5486 -47.1227 -47.1215 -47.1215 -47.1103 -47.1101 -47.1089 -40.6911 -17.0674 -17.0652 -17.0648 -8.2472 -8.2469 -8.2466 -8.2398 -8.2396 5.0331 12.2351 12.4157 12.6672 13.1175 13.2550 14.3281 14.3513 14.4571 14.9928 15.0615 15.2975 15.5687 16.1405 17.3877 17.5380 17.9752 19.2787 19.4244 20.3623 k = 0.0000 0.0000-0.2357 ( 3479 PWs) bands (ev): -86.5510 -86.5487 -47.1229 -47.1229 -47.1185 -47.1135 -47.1088 -47.1088 -40.6908 -17.0693 -17.0656 -17.0656 -8.2480 -8.2459 -8.2459 -8.2395 -8.2392 5.2417 11.7008 12.7422 12.7422 13.1517 13.3352 13.9312 14.4928 14.4928 14.8912 15.1060 15.1060 15.4062 16.0901 16.8340 17.5149 18.0611 19.3915 19.3915 21.1277 k = 0.0589-0.0589-0.2946 ( 3483 PWs) bands (ev): -86.5509 -86.5488 -47.1229 -47.1228 -47.1166 -47.1155 -47.1089 -47.1089 -40.6904 -17.0720 -17.0662 -17.0662 -8.2483 -8.2454 -8.2454 -8.2390 -8.2388 5.5146 11.3714 12.6741 12.7426 13.3016 13.4630 13.6656 14.4658 14.4971 14.7259 14.8315 14.9100 15.5125 16.2338 16.7011 17.4352 18.1145 19.2213 19.3508 21.1304 k = 0.1179-0.1179-0.3536 ( 3486 PWs) bands (ev): -86.5507 -86.5491 -47.1224 -47.1223 -47.1176 -47.1147 -47.1095 -47.1094 -40.6899 -17.0753 -17.0671 -17.0667 -8.2482 -8.2451 -8.2448 -8.2383 -8.2381 5.9002 10.9914 12.3569 12.6847 13.4916 13.4944 13.6576 14.2844 14.4555 14.5409 14.5886 14.8724 15.6826 16.2507 16.8276 17.4175 18.2200 18.7176 19.2241 20.7272 k = 0.1768-0.1768-0.4125 ( 3476 PWs) bands (ev): -86.5504 -86.5493 -47.1216 -47.1213 -47.1195 -47.1128 -47.1106 -47.1104 -40.6894 -17.0781 -17.0681 -17.0670 -8.2478 -8.2449 -8.2445 -8.2378 -8.2372 6.3339 10.5226 12.0306 12.6052 13.5176 13.6399 13.8025 14.1616 14.3727 14.4464 14.4469 14.8010 15.8585 16.1406 17.0257 17.5080 18.0684 18.4383 19.0550 20.2156 k =-0.4714 0.4714 0.2357 ( 3473 PWs) bands (ev): -86.5501 -86.5496 -47.1213 -47.1202 -47.1200 -47.1120 -47.1118 -47.1112 -40.6892 -17.0797 -17.0690 -17.0671 -8.2472 -8.2451 -8.2444 -8.2376 -8.2366 6.6827 10.1124 11.8735 12.5077 13.5618 13.7349 13.8933 14.1849 14.2925 14.3790 14.4107 14.6677 16.0115 16.0252 17.1830 17.6331 17.7425 18.5227 18.9824 19.7434 k =-0.4125 0.4125 0.1768 ( 3455 PWs) bands (ev): -86.5500 -86.5498 -47.1224 -47.1188 -47.1183 -47.1136 -47.1134 -47.1098 -40.6891 -17.0798 -17.0695 -17.0669 -8.2467 -8.2453 -8.2445 -8.2375 -8.2363 6.7447 10.0528 11.8567 12.4028 13.5465 13.7974 13.9218 14.1835 14.2932 14.3907 14.4063 14.5915 15.8852 16.1931 17.3493 17.6049 17.6574 18.6127 19.1817 19.3841 k =-0.3536 0.3536 0.1179 ( 3461 PWs) bands (ev): -86.5503 -86.5495 -47.1232 -47.1170 -47.1165 -47.1154 -47.1152 -47.1089 -40.6893 -17.0784 -17.0694 -17.0665 -8.2466 -8.2455 -8.2449 -8.2378 -8.2366 6.4713 10.4167 11.9627 12.3112 13.4893 13.8571 13.8847 14.0371 14.3008 14.4317 14.5086 14.6665 15.7631 16.3853 17.3967 17.4969 17.8648 18.7298 19.1709 19.5869 k =-0.2946 0.2946 0.0589 ( 3472 PWs) bands (ev): -86.5506 -86.5492 -47.1235 -47.1172 -47.1171 -47.1152 -47.1146 -47.1084 -40.6897 -17.0759 -17.0685 -17.0660 -8.2469 -8.2454 -8.2454 -8.2382 -8.2372 6.0473 10.9554 12.2251 12.2559 13.4115 13.7887 13.8337 13.9705 14.3789 14.5243 14.6396 14.7189 15.6499 16.6184 17.1056 17.5118 18.3096 18.8352 19.2576 19.9270 k =-0.2357 0.2357-0.0000 ( 3475 PWs) bands (ev): -86.5508 -86.5489 -47.1234 -47.1189 -47.1188 -47.1133 -47.1129 -47.1084 -40.6902 -17.0731 -17.0672 -17.0655 -8.2472 -8.2460 -8.2456 -8.2387 -8.2380 5.6359 11.4318 12.2554 12.5570 13.3156 13.6481 13.8198 14.0807 14.4605 14.6963 14.7374 14.7703 15.5775 16.7473 16.9209 17.5147 18.2673 19.1141 19.8617 19.9844 k = 0.0000 0.0000-0.3536 ( 3479 PWs) bands (ev): -86.5508 -86.5489 -47.1233 -47.1233 -47.1178 -47.1145 -47.1084 -47.1084 -40.6901 -17.0737 -17.0667 -17.0667 -8.2489 -8.2447 -8.2447 -8.2389 -8.2387 5.7213 11.0762 12.8895 12.8895 13.3347 13.3753 13.4654 14.5614 14.5614 14.7079 14.7079 14.8680 15.3992 16.1630 16.3588 17.3329 18.1415 19.0684 19.0684 20.5656 k = 0.0589-0.0589-0.4125 ( 3479 PWs) bands (ev): -86.5506 -86.5491 -47.1233 -47.1233 -47.1200 -47.1124 -47.1085 -47.1085 -40.6896 -17.0761 -17.0675 -17.0672 -8.2492 -8.2443 -8.2442 -8.2389 -8.2381 6.0379 10.8003 12.6727 12.9117 13.2843 13.4759 13.5369 14.4371 14.4938 14.5471 14.5860 14.9056 15.4746 16.1569 16.3325 17.2670 18.2098 18.6427 18.7977 20.2279 k = 0.1179-0.1179-0.4714 ( 3468 PWs) bands (ev): -86.5504 -86.5493 -47.1229 -47.1227 -47.1219 -47.1106 -47.1092 -47.1091 -40.6893 -17.0779 -17.0689 -17.0676 -8.2489 -8.2441 -8.2438 -8.2389 -8.2374 6.4100 10.5619 12.1426 12.8508 13.3586 13.6144 13.6673 14.2370 14.3382 14.4861 14.5457 14.8911 15.6462 16.0171 16.5537 17.3211 18.1285 18.2894 18.5444 20.0915 k =-0.5303 0.5303 0.1768 ( 3454 PWs) bands (ev): -86.5502 -86.5495 -47.1234 -47.1219 -47.1217 -47.1102 -47.1101 -47.1092 -40.6890 -17.0787 -17.0706 -17.0677 -8.2482 -8.2443 -8.2437 -8.2387 -8.2368 6.7383 10.3811 11.6855 12.7333 13.3830 13.6992 13.8423 14.1776 14.2762 14.4556 14.4649 14.7851 15.8491 15.8885 16.7338 17.5009 17.7995 18.2795 18.3662 19.9645 k =-0.4714 0.4714 0.1179 ( 3454 PWs) bands (ev): -86.5499 -86.5498 -47.1243 -47.1206 -47.1202 -47.1117 -47.1115 -47.1082 -40.6889 -17.0783 -17.0721 -17.0675 -8.2473 -8.2449 -8.2438 -8.2386 -8.2364 6.8774 10.3516 11.4276 12.5813 13.3741 13.7467 13.9776 14.2342 14.3083 14.3483 14.4690 14.6410 15.7812 16.0538 16.9168 17.5935 17.7078 18.1992 18.4703 19.8100 k =-0.4125 0.4125 0.0589 ( 3469 PWs) bands (ev): -86.5501 -86.5497 -47.1246 -47.1190 -47.1185 -47.1134 -47.1132 -47.1077 -40.6890 -17.0773 -17.0725 -17.0671 -8.2464 -8.2456 -8.2443 -8.2384 -8.2364 6.7423 10.5283 11.4223 12.4297 13.3752 13.7921 14.0499 14.1926 14.2041 14.4105 14.5071 14.6158 15.6976 16.2655 17.2122 17.4540 17.7732 18.1815 18.9279 19.6072 k =-0.3536 0.3536 0.0000 ( 3463 PWs) bands (ev): -86.5503 -86.5494 -47.1243 -47.1172 -47.1166 -47.1153 -47.1151 -47.1078 -40.6893 -17.0766 -17.0709 -17.0665 -8.2464 -8.2457 -8.2448 -8.2383 -8.2366 6.4180 10.7484 11.7471 12.3126 13.3899 13.8620 13.9364 14.0203 14.2347 14.5292 14.5815 14.6320 15.6415 16.4845 17.2444 17.4683 18.0601 18.3733 19.3343 19.4776 k = 0.0000 0.0000-0.4714 ( 3463 PWs) bands (ev): -86.5506 -86.5492 -47.1237 -47.1237 -47.1222 -47.1105 -47.1081 -47.1081 -40.6893 -17.0778 -17.0678 -17.0678 -8.2498 -8.2436 -8.2436 -8.2395 -8.2379 6.2735 10.5738 12.8917 13.0666 13.0666 13.4403 13.5389 14.3507 14.3507 14.6732 14.6732 14.8955 15.3923 15.9765 16.1695 17.1281 18.1986 18.4624 18.4624 19.6722 k = 0.0589-0.0589-0.5303 ( 3452 PWs) bands (ev): -86.5504 -86.5493 -47.1240 -47.1236 -47.1236 -47.1088 -47.1082 -47.1082 -40.6890 -17.0792 -17.0686 -17.0681 -8.2499 -8.2433 -8.2432 -8.2398 -8.2374 6.5597 10.4165 12.4493 13.0897 13.2297 13.4563 13.6421 14.2084 14.2173 14.6344 14.6848 14.9242 15.4683 15.8618 16.2446 17.1021 18.1065 18.1918 18.2105 19.5674 k =-0.5893 0.5893 0.1179 ( 3448 PWs) bands (ev): -86.5503 -86.5495 -47.1251 -47.1231 -47.1230 -47.1089 -47.1088 -47.1077 -40.6888 -17.0794 -17.0704 -17.0683 -8.2494 -8.2434 -8.2431 -8.2399 -8.2369 6.8203 10.3864 11.8801 12.9938 13.2168 13.6834 13.7069 14.1465 14.1619 14.5567 14.6203 14.8658 15.6550 15.7784 16.3881 17.2685 17.8341 17.9735 18.1590 19.7617 k =-0.5303 0.5303 0.0589 ( 3456 PWs) bands (ev): -86.5501 -86.5496 -47.1256 -47.1221 -47.1219 -47.1100 -47.1099 -47.1071 -40.6887 -17.0782 -17.0728 -17.0681 -8.2485 -8.2440 -8.2432 -8.2396 -8.2365 6.9633 10.5382 11.3158 12.8148 13.2123 13.7306 13.9065 14.1799 14.2007 14.5046 14.5369 14.7133 15.7201 15.8696 16.5442 17.5822 17.7617 17.8666 18.0256 19.9379 k =-0.4714 0.4714 0.0000 ( 3468 PWs) bands (ev): -86.5499 -86.5499 -47.1254 -47.1207 -47.1204 -47.1116 -47.1114 -47.1071 -40.6888 -17.0757 -17.0752 -17.0676 -8.2473 -8.2448 -8.2437 -8.2391 -8.2363 6.9306 10.8312 10.9104 12.6095 13.2723 13.7495 14.0376 14.2348 14.2982 14.3569 14.5551 14.5725 15.6927 16.0774 16.8038 17.5633 17.8724 17.8754 18.2917 19.8973 k = 0.0000 0.0000-0.5893 ( 3463 PWs) bands (ev): -86.5504 -86.5493 -47.1254 -47.1240 -47.1240 -47.1078 -47.1078 -47.1075 -40.6888 -17.0806 -17.0685 -17.0685 -8.2505 -8.2428 -8.2428 -8.2405 -8.2373 6.7419 10.2792 12.5751 13.2332 13.2332 13.2351 13.7067 14.0987 14.0987 14.7774 14.7774 14.9263 15.3873 15.7544 16.1538 16.9591 17.9598 17.9598 18.1797 19.2302 k =-0.6482 0.6482 0.0589 ( 3452 PWs) bands (ev): -86.5503 -86.5494 -47.1262 -47.1238 -47.1238 -47.1080 -47.1080 -47.1068 -40.6887 -17.0809 -17.0693 -17.0687 -8.2504 -8.2427 -8.2426 -8.2407 -8.2370 6.8982 10.2540 12.2678 13.1009 13.2182 13.4708 13.7468 14.0453 14.0486 14.7323 14.7583 14.9156 15.4745 15.7111 16.2082 17.0045 17.7995 17.8080 18.1432 19.3296 k =-0.5893 0.5893 0.0000 ( 3448 PWs) bands (ev): -86.5502 -86.5495 -47.1263 -47.1232 -47.1231 -47.1088 -47.1087 -47.1066 -40.6886 -17.0799 -17.0710 -17.0685 -8.2496 -8.2432 -8.2428 -8.2404 -8.2368 6.9769 10.3735 11.7558 13.0528 13.1025 13.7296 13.7416 14.0875 14.0968 14.6252 14.6500 14.8235 15.6665 15.6971 16.3331 17.2834 17.7207 17.7510 18.0665 19.6932 k = 0.0000 0.0000 0.7071 ( 3490 PWs) bands (ev): -86.5503 -86.5494 -47.1266 -47.1241 -47.1241 -47.1078 -47.1078 -47.1065 -40.6886 -17.0815 -17.0688 -17.0688 -8.2507 -8.2425 -8.2425 -8.2410 -8.2371 6.9307 10.1918 12.4657 13.0974 13.3115 13.3115 13.7731 13.9954 13.9954 14.8262 14.8262 14.9390 15.3854 15.6941 16.1450 16.8920 17.7655 17.7655 18.1488 19.1266 k = 0.0000-0.1179-0.2357 ( 3479 PWs) bands (ev): -86.5510 -86.5488 -47.1230 -47.1218 -47.1186 -47.1134 -47.1099 -47.1087 -40.6906 -17.0706 -17.0661 -17.0654 -8.2477 -8.2460 -8.2459 -8.2392 -8.2388 5.3441 11.6777 12.4806 12.7091 13.2324 13.4460 13.9165 14.3464 14.4822 14.7906 14.9150 14.9485 15.5360 16.3600 16.9747 17.4999 18.0775 19.3322 19.5448 20.9788 k = 0.0589-0.1768-0.2946 ( 3470 PWs) bands (ev): -86.5508 -86.5490 -47.1231 -47.1208 -47.1168 -47.1153 -47.1111 -47.1087 -40.6901 -17.0738 -17.0670 -17.0659 -8.2476 -8.2456 -8.2454 -8.2386 -8.2380 5.7042 11.2711 12.3547 12.5665 13.3759 13.6299 13.7115 14.1843 14.4627 14.6130 14.7040 14.8293 15.6304 16.5139 16.9324 17.4766 18.2124 19.0601 19.4016 20.6726 k = 0.1179-0.2357-0.3536 ( 3466 PWs) bands (ev): -86.5505 -86.5492 -47.1227 -47.1194 -47.1172 -47.1149 -47.1126 -47.1092 -40.6896 -17.0771 -17.0679 -17.0664 -8.2473 -8.2453 -8.2450 -8.2379 -8.2372 6.1430 10.7337 12.1490 12.4408 13.4957 13.7007 13.8091 14.0700 14.4037 14.4364 14.5669 14.7687 15.7679 16.3875 17.1469 17.5069 18.1781 18.6570 19.1978 20.3319 k =-0.5303 0.4125 0.2946 ( 3463 PWs) bands (ev): -86.5502 -86.5495 -47.1219 -47.1191 -47.1177 -47.1142 -47.1131 -47.1102 -40.6893 -17.0795 -17.0685 -17.0668 -8.2469 -8.2453 -8.2446 -8.2374 -8.2366 6.5545 10.1912 12.0008 12.4073 13.5724 13.7851 13.8759 14.0968 14.3319 14.3672 14.4555 14.6649 15.9009 16.2290 17.3498 17.5735 17.8115 18.6551 19.0671 19.9111 k =-0.4714 0.3536 0.2357 ( 3456 PWs) bands (ev): -86.5499 -86.5499 -47.1209 -47.1204 -47.1161 -47.1160 -47.1116 -47.1115 -40.6892 -17.0804 -17.0687 -17.0669 -8.2467 -8.2454 -8.2445 -8.2373 -8.2364 6.7396 9.9486 11.9576 12.4000 13.6073 13.8156 13.8730 14.1941 14.2589 14.3892 14.4056 14.5758 15.9846 16.1351 17.4716 17.4884 17.7376 18.6689 19.0648 19.6795 k = 0.0000-0.1179-0.3536 ( 3479 PWs) bands (ev): -86.5507 -86.5490 -47.1234 -47.1222 -47.1177 -47.1146 -47.1096 -47.1083 -40.6900 -17.0744 -17.0673 -17.0665 -8.2485 -8.2449 -8.2448 -8.2387 -8.2383 5.8122 11.0626 12.6461 12.6750 13.3771 13.5013 13.5814 14.3591 14.5251 14.6104 14.6303 14.8761 15.5113 16.4077 16.4961 17.3789 18.2133 18.9742 18.9744 20.8697 k = 0.0589-0.1768-0.4125 ( 3469 PWs) bands (ev): -86.5505 -86.5492 -47.1236 -47.1212 -47.1198 -47.1126 -47.1107 -47.1083 -40.6895 -17.0767 -17.0685 -17.0670 -8.2483 -8.2447 -8.2443 -8.2385 -8.2375 6.1945 10.7588 12.2327 12.6180 13.4334 13.5849 13.7274 14.1807 14.4153 14.5198 14.5391 14.8462 15.6126 16.2752 16.7140 17.3919 18.2954 18.4241 18.7288 20.5969 k =-0.5893 0.4714 0.2357 ( 3472 PWs) bands (ev): -86.5503 -86.5495 -47.1232 -47.1215 -47.1198 -47.1122 -47.1109 -47.1089 -40.6892 -17.0783 -17.0698 -17.0674 -8.2478 -8.2449 -8.2439 -8.2384 -8.2368 6.5789 10.4468 11.8224 12.5805 13.4500 13.7175 13.8506 14.1105 14.3432 14.4413 14.4638 14.7749 15.7577 16.0943 16.9488 17.4857 17.8697 18.4221 18.5298 20.2723 k =-0.5303 0.4125 0.1768 ( 3466 PWs) bands (ev): -86.5500 -86.5497 -47.1230 -47.1222 -47.1181 -47.1139 -47.1099 -47.1095 -40.6890 -17.0789 -17.0708 -17.0675 -8.2470 -8.2454 -8.2438 -8.2382 -8.2364 6.8190 10.2367 11.6186 12.5230 13.4483 13.7784 13.9079 14.2055 14.3311 14.3623 14.4211 14.6635 15.8607 16.0027 17.1149 17.4874 17.7360 18.3704 18.4837 20.0467 k =-0.4714 0.3536 0.1179 ( 3456 PWs) bands (ev): -86.5500 -86.5497 -47.1237 -47.1210 -47.1163 -47.1157 -47.1113 -47.1085 -40.6890 -17.0785 -17.0711 -17.0673 -8.2465 -8.2458 -8.2440 -8.2382 -8.2364 6.7675 10.3160 11.6106 12.4481 13.4359 13.8126 13.9251 14.1852 14.2960 14.3938 14.4454 14.6459 15.7728 16.1451 17.3141 17.3724 17.7333 18.3528 18.6412 19.9975 k =-0.4125 0.2946 0.0589 ( 3464 PWs) bands (ev): -86.5503 -86.5494 -47.1240 -47.1193 -47.1175 -47.1144 -47.1129 -47.1080 -40.6893 -17.0773 -17.0704 -17.0668 -8.2469 -8.2455 -8.2444 -8.2383 -8.2367 6.4612 10.6284 11.8180 12.3783 13.4203 13.8168 13.9160 14.0128 14.2985 14.4897 14.5309 14.7017 15.6685 16.3579 17.1657 17.4745 17.9656 18.4665 18.7603 20.1792 k =-0.3536 0.2357-0.0000 ( 3472 PWs) bands (ev): -86.5506 -86.5492 -47.1238 -47.1193 -47.1174 -47.1148 -47.1126 -47.1081 -40.6897 -17.0757 -17.0688 -17.0663 -8.2474 -8.2453 -8.2450 -8.2384 -8.2373 6.0654 10.9603 12.2335 12.3454 13.3928 13.7128 13.8034 14.0418 14.3932 14.5739 14.5940 14.7577 15.5968 16.5952 16.8997 17.4787 18.3908 18.7164 18.8416 20.5031 k = 0.0000-0.1179-0.4714 ( 3463 PWs) bands (ev): -86.5505 -86.5492 -47.1239 -47.1226 -47.1220 -47.1106 -47.1092 -47.1080 -40.6893 -17.0777 -17.0685 -17.0677 -8.2493 -8.2439 -8.2436 -8.2392 -8.2376 6.3442 10.5899 12.4418 12.8314 13.4152 13.4623 13.6279 14.2697 14.3442 14.5311 14.6384 14.8955 15.5061 16.0527 16.3658 17.2245 18.2527 18.3101 18.4157 20.0296 k =-0.6482 0.5303 0.1768 ( 3457 PWs) bands (ev): -86.5503 -86.5494 -47.1241 -47.1235 -47.1215 -47.1103 -47.1090 -47.1080 -40.6890 -17.0786 -17.0700 -17.0681 -8.2489 -8.2441 -8.2433 -8.2394 -8.2370 6.6639 10.4718 11.9427 12.7652 13.3812 13.6554 13.7309 14.1446 14.2662 14.4743 14.6131 14.8491 15.6213 15.9147 16.5571 17.3065 17.8960 18.1716 18.2431 20.1365 k =-0.5893 0.4714 0.1179 ( 3465 PWs) bands (ev): -86.5501 -86.5496 -47.1247 -47.1234 -47.1201 -47.1119 -47.1086 -47.1079 -40.6888 -17.0782 -17.0720 -17.0682 -8.2481 -8.2446 -8.2432 -8.2393 -8.2366 6.8946 10.4816 11.4586 12.6843 13.3189 13.7449 13.8773 14.1476 14.2548 14.4324 14.5413 14.7450 15.7642 15.8224 16.7296 17.4830 17.7016 18.0298 18.1259 20.2600 k =-0.5303 0.4125 0.0589 ( 3461 PWs) bands (ev): -86.5499 -86.5499 -47.1251 -47.1225 -47.1183 -47.1136 -47.1097 -47.1074 -40.6888 -17.0768 -17.0738 -17.0679 -8.2471 -8.2454 -8.2434 -8.2391 -8.2363 6.9322 10.6233 11.1580 12.5685 13.3092 13.7713 13.9738 14.2113 14.3059 14.3619 14.5219 14.6308 15.7142 15.9776 16.9347 17.4457 17.7744 18.0002 18.1829 20.2698 k =-0.4714 0.3536 0.0000 ( 3478 PWs) bands (ev): -86.5501 -86.5496 -47.1249 -47.1211 -47.1164 -47.1156 -47.1112 -47.1074 -40.6890 -17.0767 -17.0731 -17.0674 -8.2462 -8.2461 -8.2438 -8.2387 -8.2364 6.7595 10.6505 11.3345 12.4490 13.3535 13.8087 14.0150 14.1031 14.2803 14.4016 14.5822 14.6004 15.6699 16.1769 17.2554 17.3085 17.7811 18.0768 18.5667 20.1980 k =-0.7071 0.5893 0.1179 ( 3439 PWs) bands (ev): -86.5503 -86.5494 -47.1253 -47.1241 -47.1229 -47.1089 -47.1078 -47.1076 -40.6888 -17.0799 -17.0693 -17.0686 -8.2499 -8.2433 -8.2428 -8.2402 -8.2371 6.7852 10.3420 12.1983 12.9380 13.3502 13.5011 13.7142 14.1039 14.1481 14.6004 14.7326 14.8970 15.5119 15.7738 16.3068 17.1026 17.8599 17.9667 18.1695 19.6114 k =-0.6482 0.5303 0.0589 ( 3445 PWs) bands (ev): -86.5502 -86.5495 -47.1259 -47.1241 -47.1217 -47.1102 -47.1079 -47.1069 -40.6887 -17.0794 -17.0710 -17.0688 -8.2493 -8.2437 -8.2427 -8.2402 -8.2367 6.9510 10.4148 11.7403 12.8019 13.2821 13.7311 13.7508 14.0903 14.1467 14.5140 14.6897 14.8196 15.6351 15.7189 16.4564 17.2820 17.6551 17.8538 18.0683 19.9807 k =-0.5893 0.4714 0.0000 ( 3459 PWs) bands (ev): -86.5500 -86.5497 -47.1259 -47.1236 -47.1202 -47.1118 -47.1085 -47.1069 -40.6887 -17.0776 -17.0733 -17.0685 -8.2482 -8.2445 -8.2429 -8.2398 -8.2365 7.0031 10.6408 11.2239 12.6986 13.2452 13.7517 13.9023 14.1611 14.2125 14.4371 14.6171 14.6916 15.6968 15.8003 16.6413 17.5345 17.6574 17.8388 17.9446 20.2807 k = 0.0000-0.1179 0.7071 ( 3452 PWs) bands (ev): -86.5503 -86.5495 -47.1264 -47.1242 -47.1230 -47.1089 -47.1077 -47.1065 -40.6886 -17.0807 -17.0697 -17.0690 -8.2501 -8.2430 -8.2425 -8.2407 -8.2369 6.9587 10.2824 12.1058 12.9100 13.3160 13.5581 13.7575 14.0275 14.0606 14.6503 14.7772 14.8850 15.5160 15.6953 16.2804 17.0603 17.6929 17.7966 18.1072 19.5157 k =-0.7071 0.4714 0.2357 ( 3470 PWs) bands (ev): -86.5503 -86.5494 -47.1243 -47.1216 -47.1196 -47.1122 -47.1108 -47.1078 -40.6892 -17.0774 -17.0704 -17.0675 -8.2480 -8.2449 -8.2437 -8.2388 -8.2369 6.5312 10.6144 11.8691 12.5191 13.4154 13.7365 13.8225 14.0649 14.3290 14.4629 14.5869 14.7668 15.6178 16.1521 16.8474 17.4076 17.9579 18.2800 18.4054 20.6723 k =-0.6482 0.4125 0.1768 ( 3458 PWs) bands (ev): -86.5501 -86.5496 -47.1245 -47.1230 -47.1179 -47.1140 -47.1093 -47.1077 -40.6889 -17.0775 -17.0722 -17.0680 -8.2473 -8.2454 -8.2433 -8.2390 -8.2365 6.8173 10.5480 11.4621 12.5175 13.3690 13.8191 13.8791 14.0988 14.3129 14.3955 14.5490 14.7024 15.6899 15.9700 17.0378 17.3828 17.6759 18.0897 18.2677 20.7206 k =-0.5893 0.3536 0.1179 ( 3460 PWs) bands (ev): -86.5499 -86.5499 -47.1244 -47.1237 -47.1160 -47.1159 -47.1083 -47.1083 -40.6888 -17.0773 -17.0730 -17.0682 -8.2465 -8.2461 -8.2432 -8.2391 -8.2363 6.9339 10.5305 11.2944 12.5253 13.3465 13.8221 13.8828 14.1966 14.2995 14.3766 14.4939 14.6760 15.7707 15.8535 17.1486 17.2454 17.7309 18.0795 18.0801 20.7248 k =-0.7071 0.4714 0.1179 ( 3441 PWs) bands (ev): -86.5502 -86.5496 -47.1251 -47.1243 -47.1199 -47.1120 -47.1079 -47.1075 -40.6888 -17.0782 -17.0716 -17.0687 -8.2484 -8.2446 -8.2428 -8.2397 -8.2366 6.8873 10.5208 11.6087 12.6027 13.3535 13.7834 13.7866 14.0932 14.2421 14.4127 14.6587 14.7669 15.6327 15.8047 16.7228 17.3608 17.5935 17.9670 18.1087 20.6028 k =-0.6482 0.4125 0.0589 ( 3453 PWs) bands (ev): -86.5500 -86.5497 -47.1255 -47.1245 -47.1181 -47.1138 -47.1076 -47.1072 -40.6887 -17.0768 -17.0736 -17.0690 -8.2475 -8.2454 -8.2427 -8.2398 -8.2363 7.0065 10.7118 11.2100 12.5135 13.3187 13.7982 13.8616 14.1460 14.2528 14.3531 14.6347 14.7050 15.7019 15.7248 16.8999 17.3306 17.5792 17.8969 17.9291 21.0252 k =-0.5893 0.3536 0.0000 ( 3460 PWs) bands (ev): -86.5499 -86.5498 -47.1253 -47.1241 -47.1161 -47.1158 -47.1082 -47.1072 -40.6887 -17.0758 -17.0746 -17.0687 -8.2464 -8.2464 -8.2429 -8.2396 -8.2363 6.9787 10.8064 11.0650 12.4964 13.3165 13.8151 13.8907 14.1550 14.3162 14.3218 14.6184 14.6490 15.6815 15.8219 17.1158 17.1867 17.6668 17.9266 17.9810 21.0758 k =-0.0000-0.2357 0.7071 ( 3442 PWs) bands (ev): -86.5501 -86.5496 -47.1260 -47.1246 -47.1200 -47.1118 -47.1074 -47.1068 -40.6886 -17.0783 -17.0720 -17.0693 -8.2486 -8.2444 -8.2425 -8.2402 -8.2365 7.0168 10.5485 11.5164 12.5696 13.3287 13.7707 13.8034 14.1053 14.1778 14.4121 14.7051 14.7652 15.6364 15.6951 16.6595 17.3614 17.4723 17.8573 17.9629 20.5894 k = 0.0000-0.3536 0.7071 ( 3448 PWs) bands (ev): -86.5499 -86.5499 -47.1257 -47.1249 -47.1159 -47.1159 -47.1071 -47.1071 -40.6886 -17.0752 -17.0752 -17.0694 -8.2465 -8.2465 -8.2425 -8.2400 -8.2362 7.0470 10.9719 10.9719 12.4135 13.3356 13.8272 13.8272 14.1558 14.2795 14.2795 14.6757 14.6945 15.6823 15.6823 17.1088 17.1088 17.5631 17.8129 17.8870 21.5885 the Fermi energy is 16.4314 ev ! total energy = -1018.66731710 Ry estimated scf accuracy < 6.4E-10 Ry smearing contrib. (-TS) = 0.00163604 Ry internal energy E=F+TS = -1018.66895315 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -561.65080878 Ry hartree contribution = 323.90669497 Ry xc contribution = -146.14029446 Ry ewald contribution = -634.78454487 Ry convergence has been achieved in 28 iterations negative rho (up, down): 5.873E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 5.873E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -100.25 -0.00068146 0.00000000 -0.00000000 -100.25 0.00 -0.00 0.00000000 -0.00068146 -0.00000000 0.00 -100.25 -0.00 -0.00000000 -0.00000000 -0.00068146 -0.00 -0.00 -100.25 BFGS Geometry Optimization Energy error = 0.0E+00 Gradient error = 7.4E-31 Cell gradient error = 6.8E-04 number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -1018.6673171038 Ry new trust radius = 0.0637734341 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 332.70966 a.u.^3 ( 49.30248 Ang^3 ) density = 8.01241 g/cm^3 CELL_PARAMETERS (angstrom) -2.910357029 -2.910357029 0.000000000 -2.910357029 0.000000000 -2.910357029 0.000000000 -2.910357029 -2.910357029 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 Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 negative rho (up, down): 5.326E-04 0.000E+00 extrapolated charge 58.98463, renormalised to 62.00000 total cpu time spent up to now is 236.2 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.5 negative rho (up, down): 1.467E-03 0.000E+00 total cpu time spent up to now is 261.0 secs total energy = -1008.59229404 Ry estimated scf accuracy < 10.10366468 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 277.0 secs total energy = -1014.25715726 Ry estimated scf accuracy < 161.31607255 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 negative rho (up, down): 1.568E-04 0.000E+00 total cpu time spent up to now is 291.5 secs total energy = -1018.35166190 Ry estimated scf accuracy < 18.40084387 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 4.513E-04 0.000E+00 total cpu time spent up to now is 300.4 secs total energy = -1018.38055404 Ry estimated scf accuracy < 7.72415645 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 negative rho (up, down): 4.977E-04 0.000E+00 total cpu time spent up to now is 307.9 secs total energy = -1018.64081549 Ry estimated scf accuracy < 0.88347901 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.4 negative rho (up, down): 4.976E-04 0.000E+00 total cpu time spent up to now is 315.9 secs total energy = -1018.71261321 Ry estimated scf accuracy < 0.40875070 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 1.7 negative rho (up, down): 5.165E-04 0.000E+00 total cpu time spent up to now is 322.9 secs total energy = -1018.71227804 Ry estimated scf accuracy < 0.40373952 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 1.2 negative rho (up, down): 6.693E-04 0.000E+00 total cpu time spent up to now is 330.0 secs total energy = -1018.64165022 Ry estimated scf accuracy < 0.36943184 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.1 negative rho (up, down): 6.217E-04 0.000E+00 total cpu time spent up to now is 338.1 secs total energy = -1018.67317752 Ry estimated scf accuracy < 0.02208857 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 2.5 negative rho (up, down): 6.943E-04 0.000E+00 total cpu time spent up to now is 347.2 secs total energy = -1018.66516834 Ry estimated scf accuracy < 0.07182718 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 2.1 negative rho (up, down): 6.944E-04 0.000E+00 total cpu time spent up to now is 356.5 secs total energy = -1018.67036629 Ry estimated scf accuracy < 0.00306426 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 2.4 negative rho (up, down): 6.820E-04 0.000E+00 total cpu time spent up to now is 364.3 secs total energy = -1018.67065144 Ry estimated scf accuracy < 0.00009806 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.2 negative rho (up, down): 6.656E-04 0.000E+00 total cpu time spent up to now is 372.8 secs total energy = -1018.67065072 Ry estimated scf accuracy < 0.00004206 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.5 negative rho (up, down): 6.593E-04 0.000E+00 total cpu time spent up to now is 380.5 secs total energy = -1018.67065697 Ry estimated scf accuracy < 0.00000428 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 2.3 negative rho (up, down): 6.623E-04 0.000E+00 total cpu time spent up to now is 389.2 secs total energy = -1018.67065272 Ry estimated scf accuracy < 0.00002064 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 3.0 negative rho (up, down): 6.621E-04 0.000E+00 total cpu time spent up to now is 398.3 secs total energy = -1018.67065486 Ry estimated scf accuracy < 0.00000025 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.7 negative rho (up, down): 6.634E-04 0.000E+00 total cpu time spent up to now is 406.4 secs total energy = -1018.67065487 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 1.6 negative rho (up, down): 6.637E-04 0.000E+00 total cpu time spent up to now is 413.6 secs total energy = -1018.67065487 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 2.0 negative rho (up, down): 6.637E-04 0.000E+00 total cpu time spent up to now is 421.8 secs total energy = -1018.67065487 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.4 negative rho (up, down): 6.638E-04 0.000E+00 total cpu time spent up to now is 428.7 secs total energy = -1018.67065487 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 21 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.26E-12, avg # of iterations = 2.4 negative rho (up, down): 6.638E-04 0.000E+00 total cpu time spent up to now is 437.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -85.6183 -85.6146 -46.1940 -46.1940 -46.1940 -46.1773 -46.1773 -46.1773 -39.5327 -15.9261 -15.9261 -15.9261 -7.2101 -7.2101 -7.2101 -7.2021 -7.2021 5.5128 13.4265 13.4265 13.4265 13.7710 13.7710 15.3505 15.3505 15.3505 16.6244 16.6244 16.6244 18.8167 18.8167 19.9011 20.1853 20.1853 20.1853 24.6833 24.6833 k = 0.0599-0.0599-0.0599 ( 3473 PWs) bands (ev): -85.6182 -85.6146 -46.1938 -46.1938 -46.1938 -46.1777 -46.1776 -46.1776 -39.5325 -15.9276 -15.9263 -15.9263 -7.2101 -7.2099 -7.2099 -7.2018 -7.2018 5.6001 13.3121 13.3477 13.3477 13.8888 13.8888 15.3232 15.3232 15.3531 16.2039 16.2039 16.3164 16.8049 16.8049 18.7179 18.7179 19.3974 20.3718 20.3718 21.0778 k = 0.1199-0.1199-0.1199 ( 3482 PWs) bands (ev): -85.6181 -85.6148 -46.1930 -46.1929 -46.1929 -46.1787 -46.1785 -46.1785 -39.5319 -15.9317 -15.9268 -15.9268 -7.2101 -7.2094 -7.2094 -7.2008 -7.2008 5.8554 12.9617 13.2344 13.2344 14.1096 14.1096 15.2407 15.2470 15.2470 15.7778 15.9514 15.9514 17.0262 17.0262 18.5602 18.5602 19.2123 20.7849 20.7849 21.6831 k = 0.1798-0.1798-0.1798 ( 3461 PWs) bands (ev): -85.6178 -85.6151 -46.1919 -46.1916 -46.1916 -46.1803 -46.1798 -46.1798 -39.5312 -15.9372 -15.9274 -15.9274 -7.2101 -7.2087 -7.2087 -7.1994 -7.1994 6.2560 12.3471 13.1537 13.1537 14.3390 14.3390 14.8643 15.1432 15.1432 15.6178 15.7254 15.7254 17.1757 17.1757 18.5085 18.5085 19.1987 20.9042 21.2361 21.2361 k = 0.2398-0.2398-0.2398 ( 3464 PWs) bands (ev): -85.6174 -85.6155 -46.1903 -46.1899 -46.1899 -46.1823 -46.1816 -46.1816 -39.5304 -15.9427 -15.9280 -15.9280 -7.2100 -7.2081 -7.2081 -7.1981 -7.1981 6.7536 11.5522 13.1090 13.1090 14.5348 14.5348 14.6688 15.0468 15.0468 15.5371 15.5371 15.5583 17.2338 17.2338 18.6098 18.6098 19.1664 20.0545 21.6091 21.6091 k = 0.2997-0.2997-0.2997 ( 3474 PWs) bands (ev): -85.6169 -85.6159 -46.1886 -46.1879 -46.1879 -46.1844 -46.1836 -46.1836 -39.5299 -15.9467 -15.9285 -15.9285 -7.2099 -7.2076 -7.2076 -7.1970 -7.1970 7.2375 10.8287 13.0900 13.0900 14.6671 14.6671 14.6878 14.9856 14.9856 15.4022 15.4022 15.4623 17.2390 17.2390 18.7825 18.7825 18.9941 19.6155 21.8228 21.8228 k =-0.3597 0.3597 0.3597 ( 3444 PWs) bands (ev): -85.6164 -85.6164 -46.1870 -46.1860 -46.1858 -46.1858 -46.1857 -46.1857 -39.5297 -15.9482 -15.9286 -15.9286 -7.2099 -7.2074 -7.2074 -7.1966 -7.1966 7.4654 10.5123 13.0853 13.0853 14.7147 14.7147 14.7411 14.9657 14.9657 15.3510 15.3510 15.3961 17.2357 17.2357 18.8617 18.8707 18.8707 19.5303 21.7859 21.7859 k = 0.0000 0.0000-0.1199 ( 3483 PWs) bands (ev): -85.6182 -85.6147 -46.1942 -46.1942 -46.1927 -46.1788 -46.1772 -46.1772 -39.5324 -15.9278 -15.9265 -15.9265 -7.2104 -7.2097 -7.2097 -7.2018 -7.2015 5.6289 13.0871 13.4623 13.4623 13.8169 13.9535 15.2407 15.3657 15.3657 16.0475 16.4483 16.4483 16.9087 18.5337 18.7698 19.4060 20.3900 20.3900 21.3216 24.1208 k = 0.0599-0.0599-0.1798 ( 3480 PWs) bands (ev): -85.6181 -85.6148 -46.1940 -46.1940 -46.1912 -46.1805 -46.1774 -46.1774 -39.5320 -15.9309 -15.9270 -15.9269 -7.2106 -7.2092 -7.2092 -7.2012 -7.2007 5.8269 12.8010 13.3962 13.4215 13.9687 14.1213 15.0626 15.3545 15.3576 15.8519 16.0532 16.0709 16.6191 17.1484 18.3132 18.6755 19.3103 20.6246 20.6472 22.0591 k = 0.1199-0.1199-0.2398 ( 3475 PWs) bands (ev): -85.6178 -85.6151 -46.1934 -46.1933 -46.1893 -46.1826 -46.1783 -46.1781 -39.5313 -15.9357 -15.9276 -15.9275 -7.2105 -7.2087 -7.2085 -7.2001 -7.1996 6.1771 12.4053 13.2044 13.3374 14.1989 14.3365 14.7829 15.2131 15.2961 15.6209 15.7708 15.8119 16.8088 17.3369 18.2498 18.5940 19.3137 20.6732 20.9169 21.8251 k = 0.1798-0.1798-0.2997 ( 3472 PWs) bands (ev): -85.6175 -85.6154 -46.1923 -46.1921 -46.1872 -46.1849 -46.1797 -46.1794 -39.5305 -15.9410 -15.9283 -15.9282 -7.2103 -7.2082 -7.2078 -7.1987 -7.1984 6.6408 11.7872 13.0311 13.2647 14.4082 14.5175 14.6087 15.0508 15.2107 15.4863 15.5439 15.7066 16.9666 17.3534 18.3551 18.6198 19.3272 20.1440 21.0269 21.7042 k = 0.2398-0.2398-0.3597 ( 3474 PWs) bands (ev): -85.6171 -85.6158 -46.1908 -46.1904 -46.1871 -46.1850 -46.1814 -46.1811 -39.5299 -15.9452 -15.9291 -15.9287 -7.2100 -7.2078 -7.2074 -7.1975 -7.1975 7.1340 11.0830 12.9542 13.2017 14.5625 14.5657 14.6979 14.9912 15.1265 15.3716 15.3943 15.5942 17.0869 17.2746 18.5324 18.7457 19.1234 19.7894 20.9795 21.4790 k =-0.4196 0.4196 0.2997 ( 3470 PWs) bands (ev): -85.6166 -85.6163 -46.1896 -46.1887 -46.1884 -46.1835 -46.1831 -46.1827 -39.5296 -15.9474 -15.9295 -15.9288 -7.2098 -7.2076 -7.2072 -7.1971 -7.1967 7.4678 10.6265 12.9533 13.1416 14.6161 14.6603 14.7353 15.0443 15.0465 15.3267 15.3326 15.4614 17.1784 17.1868 18.6733 18.8437 18.8646 19.7974 20.9806 21.0873 k =-0.3597 0.3597 0.2398 ( 3468 PWs) bands (ev): -85.6167 -85.6161 -46.1913 -46.1869 -46.1862 -46.1856 -46.1853 -46.1808 -39.5297 -15.9470 -15.9296 -15.9286 -7.2098 -7.2076 -7.2074 -7.1973 -7.1967 7.3921 10.7307 13.0025 13.0865 14.5690 14.7137 14.7147 14.9534 15.1229 15.3108 15.3732 15.4829 17.0816 17.2916 18.7364 18.7654 18.8895 19.8426 20.8983 21.2042 k =-0.2997 0.2997 0.1798 ( 3464 PWs) bands (ev): -85.6172 -85.6157 -46.1928 -46.1878 -46.1875 -46.1847 -46.1840 -46.1791 -39.5301 -15.9439 -15.9293 -15.9281 -7.2099 -7.2079 -7.2078 -7.1981 -7.1974 6.9754 11.3184 13.0491 13.0985 14.4592 14.6503 14.6801 14.9084 15.1985 15.3620 15.4936 15.6047 16.9745 17.4125 18.5418 18.6697 19.2116 19.9492 20.9599 21.4665 k =-0.2398 0.2398 0.1199 ( 3457 PWs) bands (ev): -85.6176 -85.6153 -46.1938 -46.1898 -46.1895 -46.1825 -46.1819 -46.1779 -39.5308 -15.9392 -15.9286 -15.9275 -7.2101 -7.2085 -7.2082 -7.1993 -7.1986 6.4779 12.0486 13.0467 13.2516 14.3042 14.5133 14.6910 14.9841 15.2849 15.5122 15.6535 15.6967 16.8427 17.5113 18.3214 18.6152 19.3559 20.4397 21.1140 21.3906 k =-0.1798 0.1798 0.0599 ( 3486 PWs) bands (ev): -85.6179 -85.6150 -46.1943 -46.1915 -46.1914 -46.1804 -46.1800 -46.1772 -39.5315 -15.9340 -15.9278 -15.9269 -7.2102 -7.2092 -7.2087 -7.2005 -7.1999 6.0457 12.6456 13.0944 13.4244 14.0956 14.2976 14.9778 15.1068 15.3583 15.6915 15.8270 15.8754 16.6853 17.4388 18.3026 18.6216 19.3204 20.6555 21.0431 21.7022 k =-0.1199 0.1199 0.0000 ( 3481 PWs) bands (ev): -85.6181 -85.6147 -46.1943 -46.1929 -46.1928 -46.1788 -46.1786 -46.1771 -39.5321 -15.9298 -15.9269 -15.9265 -7.2102 -7.2097 -7.2094 -7.2014 -7.2011 5.7431 13.0461 13.1987 13.4862 13.9195 14.0773 15.2308 15.2628 15.3732 15.9387 16.0091 16.2621 16.5599 17.1622 18.5028 18.6745 19.3067 20.4937 20.6430 21.7531 k = 0.0000 0.0000-0.2398 ( 3479 PWs) bands (ev): -85.6180 -85.6149 -46.1946 -46.1946 -46.1890 -46.1828 -46.1769 -46.1769 -39.5317 -15.9324 -15.9274 -15.9274 -7.2112 -7.2086 -7.2086 -7.2010 -7.2004 5.9629 12.4821 13.5662 13.5662 13.9477 14.1699 14.8118 15.4131 15.4131 15.8310 16.0550 16.0550 17.1227 17.9649 18.6355 19.3565 20.6318 20.6318 22.5420 23.6704 k = 0.0599-0.0599-0.2997 ( 3483 PWs) bands (ev): -85.6178 -85.6151 -46.1945 -46.1945 -46.1867 -46.1854 -46.1770 -46.1770 -39.5311 -15.9359 -15.9282 -15.9281 -7.2116 -7.2079 -7.2079 -7.2003 -7.1998 6.2505 12.1548 13.5007 13.5605 14.1147 14.3124 14.5309 15.3869 15.4193 15.6555 15.7634 15.8513 16.4992 17.2816 17.8053 18.5479 19.4030 20.4628 20.5987 22.5116 k = 0.1199-0.1199-0.3597 ( 3486 PWs) bands (ev): -85.6175 -85.6154 -46.1940 -46.1938 -46.1880 -46.1842 -46.1778 -46.1777 -39.5304 -15.9400 -15.9293 -15.9287 -7.2114 -7.2075 -7.2072 -7.1991 -7.1991 6.6570 11.7881 13.1749 13.4943 14.3231 14.3512 14.5214 15.1884 15.3748 15.4593 15.5042 15.8141 16.6833 17.3147 17.9115 18.5277 19.4927 19.9403 20.4649 22.0672 k = 0.1798-0.1798-0.4196 ( 3476 PWs) bands (ev): -85.6171 -85.6157 -46.1930 -46.1926 -46.1904 -46.1819 -46.1791 -46.1789 -39.5298 -15.9436 -15.9306 -15.9292 -7.2109 -7.2074 -7.2068 -7.1985 -7.1979 7.1154 11.3297 12.8292 13.4084 14.3786 14.4831 14.6759 15.0540 15.2775 15.3565 15.3601 15.7399 16.8736 17.1976 18.1216 18.6255 19.2426 19.7100 20.2788 21.5259 k =-0.4796 0.4796 0.2398 ( 3473 PWs) bands (ev): -85.6167 -85.6161 -46.1927 -46.1913 -46.1909 -46.1809 -46.1806 -46.1798 -39.5294 -15.9456 -15.9318 -15.9293 -7.2102 -7.2075 -7.2066 -7.1982 -7.1970 7.4864 10.9144 12.6659 13.3037 14.4304 14.5841 14.7653 15.0836 15.1927 15.2854 15.3130 15.6004 17.0530 17.0567 18.2948 18.7635 18.8920 19.7769 20.1927 21.0367 k =-0.4196 0.4196 0.1798 ( 3455 PWs) bands (ev): -85.6165 -85.6163 -46.1941 -46.1895 -46.1889 -46.1830 -46.1827 -46.1782 -39.5294 -15.9457 -15.9324 -15.9291 -7.2095 -7.2079 -7.2068 -7.1982 -7.1966 7.5531 10.8535 12.6553 13.1896 14.4112 14.6506 14.7939 15.0819 15.2015 15.2883 15.3082 15.5219 16.9176 17.2324 18.4729 18.7365 18.8033 19.8466 20.4003 20.6757 k =-0.3597 0.3597 0.1199 ( 3461 PWs) bands (ev): -85.6170 -85.6159 -46.1951 -46.1873 -46.1866 -46.1852 -46.1849 -46.1770 -39.5297 -15.9439 -15.9322 -15.9286 -7.2095 -7.2080 -7.2073 -7.1986 -7.1969 7.2620 11.2288 12.7748 13.0888 14.3407 14.7164 14.7568 14.9248 15.2016 15.3460 15.4168 15.5996 16.7818 17.4369 18.5132 18.6263 19.0252 19.9633 20.4615 20.8341 k =-0.2997 0.2997 0.0599 ( 3472 PWs) bands (ev): -85.6174 -85.6155 -46.1954 -46.1875 -46.1872 -46.1850 -46.1843 -46.1764 -39.5302 -15.9408 -15.9312 -15.9280 -7.2098 -7.2080 -7.2080 -7.1992 -7.1977 6.8132 11.7738 13.0270 13.0571 14.2470 14.6576 14.7049 14.8409 15.2888 15.4478 15.5570 15.6541 16.6550 17.6840 18.2005 18.6360 19.5341 20.0842 20.5206 21.1986 k =-0.2398 0.2398 0.0000 ( 3475 PWs) bands (ev): -85.6177 -85.6152 -46.1952 -46.1896 -46.1894 -46.1826 -46.1820 -46.1765 -39.5309 -15.9372 -15.9295 -15.9273 -7.2102 -7.2087 -7.2082 -7.1999 -7.1988 6.3790 12.2489 13.0249 13.3975 14.1366 14.5054 14.6973 14.9604 15.3810 15.6304 15.6715 15.6971 16.5737 17.8151 18.0058 18.6357 19.5659 20.3460 21.1378 21.2538 k = 0.0000 0.0000-0.3597 ( 3479 PWs) bands (ev): -85.6177 -85.6152 -46.1951 -46.1951 -46.1884 -46.1840 -46.1764 -46.1764 -39.5307 -15.9381 -15.9288 -15.9288 -7.2124 -7.2071 -7.2071 -7.2000 -7.1999 6.4676 11.8513 13.7257 13.7257 14.1419 14.2259 14.3227 15.4900 15.4900 15.6356 15.6356 15.8072 17.2083 17.4557 18.4352 19.4192 20.3033 20.3033 21.9087 23.5044 k = 0.0599-0.0599-0.4196 ( 3479 PWs) bands (ev): -85.6175 -85.6154 -46.1951 -46.1950 -46.1911 -46.1814 -46.1766 -46.1765 -39.5301 -15.9410 -15.9298 -15.9294 -7.2127 -7.2065 -7.2064 -7.1999 -7.1992 6.8002 11.5788 13.5100 13.7451 14.1282 14.2978 14.4062 15.3485 15.4044 15.4747 15.5207 15.8496 16.4598 17.2227 17.3954 18.3623 19.4779 19.8517 20.0151 21.5583 k = 0.1199-0.1199-0.4796 ( 3468 PWs) bands (ev): -85.6172 -85.6157 -46.1946 -46.1943 -46.1934 -46.1792 -46.1773 -46.1773 -39.5296 -15.9434 -15.9315 -15.9298 -7.2123 -7.2064 -7.2060 -7.1999 -7.1982 7.1913 11.3515 12.9665 13.6766 14.2173 14.4501 14.5404 15.1338 15.2357 15.4056 15.4774 15.8363 16.6469 17.0704 17.6235 18.4199 19.3038 19.5372 19.7422 21.4235 k =-0.5395 0.5395 0.1798 ( 3454 PWs) bands (ev): -85.6169 -85.6160 -46.1954 -46.1933 -46.1931 -46.1787 -46.1785 -46.1774 -39.5292 -15.9443 -15.9338 -15.9300 -7.2115 -7.2066 -7.2059 -7.1997 -7.1973 7.5375 11.1825 12.4952 13.5494 14.2552 14.5419 14.7145 15.0713 15.1668 15.3692 15.3899 15.7237 16.8664 16.9269 17.8174 18.6165 18.9513 19.4977 19.5463 21.3002 k =-0.4796 0.4796 0.1199 ( 3454 PWs) bands (ev): -85.6165 -85.6163 -46.1965 -46.1918 -46.1913 -46.1805 -46.1803 -46.1761 -39.5291 -15.9437 -15.9357 -15.9298 -7.2103 -7.2073 -7.2060 -7.1996 -7.1967 7.6857 11.1596 12.2345 13.3844 14.2430 14.5931 14.8516 15.1340 15.2004 15.2637 15.3802 15.5730 16.8059 17.0854 18.0137 18.7240 18.8544 19.3897 19.6490 21.1461 k =-0.4196 0.4196 0.0599 ( 3469 PWs) bands (ev): -85.6167 -85.6162 -46.1968 -46.1898 -46.1891 -46.1827 -46.1824 -46.1755 -39.5292 -15.9424 -15.9362 -15.9293 -7.2092 -7.2082 -7.2065 -7.1994 -7.1966 7.5445 11.3390 12.2400 13.2186 14.2312 14.6432 14.9306 15.0942 15.0965 15.3112 15.4259 15.5484 16.7107 17.3106 18.3254 18.5764 18.9260 19.3595 20.1363 20.9391 k =-0.3597 0.3597 0.0000 ( 3463 PWs) bands (ev): -85.6171 -85.6158 -46.1964 -46.1875 -46.1867 -46.1850 -46.1848 -46.1756 -39.5297 -15.9417 -15.9342 -15.9286 -7.2092 -7.2083 -7.2072 -7.1992 -7.1970 7.2034 11.5602 12.5805 13.0900 14.2324 14.7205 14.8124 14.9081 15.1292 15.4383 15.5155 15.5592 16.6467 17.5429 18.3509 18.5922 19.2349 19.5620 20.6541 20.7228 k = 0.0000 0.0000-0.4796 ( 3463 PWs) bands (ev): -85.6174 -85.6155 -46.1956 -46.1956 -46.1939 -46.1789 -46.1760 -46.1760 -39.5297 -15.9433 -15.9300 -15.9300 -7.2135 -7.2057 -7.2057 -7.2007 -7.1989 7.0459 11.3507 13.7174 13.9166 13.9166 14.3192 14.3591 15.2531 15.2531 15.6203 15.6203 15.8366 17.0345 17.2200 18.2102 19.4531 19.6586 19.6586 20.9888 23.4509 k = 0.0599-0.0599-0.5395 ( 3452 PWs) bands (ev): -85.6172 -85.6157 -46.1961 -46.1955 -46.1955 -46.1769 -46.1762 -46.1761 -39.5293 -15.9450 -15.9312 -15.9305 -7.2137 -7.2054 -7.2052 -7.2011 -7.1983 7.3445 11.2009 13.2739 13.9390 14.0936 14.3303 14.4726 15.1015 15.1092 15.5769 15.6334 15.8708 16.4544 16.9012 17.2998 18.1806 19.2791 19.3688 19.4436 20.8927 k =-0.5995 0.5995 0.1199 ( 3448 PWs) bands (ev): -85.6170 -85.6159 -46.1975 -46.1949 -46.1947 -46.1770 -46.1769 -46.1755 -39.5289 -15.9452 -15.9334 -15.9307 -7.2130 -7.2055 -7.2051 -7.2012 -7.1976 7.6170 11.1823 12.7030 13.8340 14.0983 14.5452 14.5481 15.0358 15.0465 15.4901 15.5610 15.8087 16.6593 16.8039 17.4526 18.3603 18.9868 19.1335 19.3642 21.1052 k =-0.5395 0.5395 0.0599 ( 3456 PWs) bands (ev): -85.6167 -85.6161 -46.1981 -46.1937 -46.1933 -46.1784 -46.1783 -46.1747 -39.5288 -15.9436 -15.9365 -15.9305 -7.2118 -7.2062 -7.2053 -7.2009 -7.1970 7.7684 11.3449 12.1358 13.6392 14.0890 14.5722 14.7763 15.0734 15.0864 15.4337 15.4670 15.6437 16.7363 16.8904 17.6199 18.7068 18.9090 19.0101 19.2061 21.2901 k =-0.4796 0.4796 0.0000 ( 3468 PWs) bands (ev): -85.6164 -85.6164 -46.1979 -46.1920 -46.1914 -46.1804 -46.1802 -46.1747 -39.5289 -15.9404 -15.9397 -15.9299 -7.2104 -7.2072 -7.2058 -7.2002 -7.1967 7.7381 11.6466 11.7244 13.4151 14.1382 14.5947 14.9134 15.1333 15.1905 15.2726 15.4709 15.5074 16.7045 17.1115 17.8950 18.6948 19.0299 19.0359 19.4574 21.2452 k = 0.0000 0.0000-0.5995 ( 3463 PWs) bands (ev): -85.6171 -85.6157 -46.1979 -46.1960 -46.1960 -46.1757 -46.1757 -46.1753 -39.5290 -15.9467 -15.9310 -15.9310 -7.2144 -7.2047 -7.2047 -7.2020 -7.1981 7.5319 11.0694 13.3849 14.0963 14.0963 14.1255 14.5380 14.9836 14.9836 15.7400 15.7400 15.8694 16.7789 17.2056 18.0244 19.1210 19.1210 19.4006 20.5550 23.4284 k =-0.6594 0.6594 0.0599 ( 3452 PWs) bands (ev): -85.6170 -85.6158 -46.1989 -46.1958 -46.1958 -46.1759 -46.1759 -46.1743 -39.5288 -15.9471 -15.9320 -15.9311 -7.2142 -7.2047 -7.2046 -7.2023 -7.1978 7.6935 11.0525 13.0824 13.9909 14.0795 14.3343 14.5830 14.9261 14.9274 15.6903 15.7167 15.8595 16.4628 16.7265 17.2632 18.0728 18.9491 18.9580 19.3470 20.6665 k =-0.5995 0.5995 0.0000 ( 3448 PWs) bands (ev): -85.6169 -85.6160 -46.1990 -46.1950 -46.1949 -46.1769 -46.1768 -46.1741 -39.5287 -15.9458 -15.9342 -15.9310 -7.2133 -7.2052 -7.2048 -7.2019 -7.1974 7.7774 11.1771 12.5790 13.8991 13.9876 14.5806 14.5945 14.9723 14.9763 15.5723 15.5940 15.7584 16.6731 16.7096 17.3960 18.3741 18.8643 18.8968 19.2546 21.0430 k = 0.0000 0.0000 0.7194 ( 3490 PWs) bands (ev): -85.6170 -85.6158 -46.1994 -46.1961 -46.1961 -46.1756 -46.1756 -46.1739 -39.5287 -15.9480 -15.9313 -15.9313 -7.2147 -7.2044 -7.2044 -7.2027 -7.1979 7.7257 10.9925 13.2701 13.9876 14.1817 14.1817 14.6089 14.8716 14.8716 15.7961 15.7961 16.7062 17.1970 17.9508 18.9125 18.9125 19.3545 20.4591 23.4223 28.5146 k = 0.0000-0.1199-0.2398 ( 3479 PWs) bands (ev): -85.6179 -85.6150 -46.1947 -46.1932 -46.1891 -46.1827 -46.1783 -46.1768 -39.5315 -15.9339 -15.9280 -15.9272 -7.2108 -7.2087 -7.2085 -7.2006 -7.1999 6.0710 12.4723 13.2779 13.5381 14.0429 14.2881 14.7980 15.2546 15.4031 15.7253 15.8529 15.8948 16.5263 17.4035 18.0829 18.6203 19.3805 20.5710 20.7949 22.3388 k = 0.0599-0.1798-0.2997 ( 3470 PWs) bands (ev): -85.6176 -85.6152 -46.1948 -46.1919 -46.1869 -46.1851 -46.1798 -46.1768 -39.5308 -15.9381 -15.9292 -15.9278 -7.2107 -7.2081 -7.2079 -7.1997 -7.1989 6.4509 12.0775 13.1474 13.3906 14.2032 14.4882 14.5776 15.0769 15.3841 15.5368 15.6300 15.7662 16.6304 17.5765 18.0210 18.5938 19.4994 20.3003 20.6495 21.9813 k = 0.1199-0.2398-0.3597 ( 3466 PWs) bands (ev): -85.6173 -85.6156 -46.1944 -46.1902 -46.1876 -46.1846 -46.1816 -46.1774 -39.5301 -15.9423 -15.9303 -15.9284 -7.2104 -7.2078 -7.2074 -7.1988 -7.1978 6.9145 11.5488 12.9460 13.2387 14.3410 14.5610 14.6785 14.9526 15.3210 15.3436 15.4822 15.7051 16.7820 17.4459 18.2468 18.6288 19.3819 19.9358 20.4294 21.6279 k =-0.5395 0.4196 0.2997 ( 3463 PWs) bands (ev): -85.6169 -85.6160 -46.1934 -46.1899 -46.1881 -46.1837 -46.1823 -46.1786 -39.5296 -15.9453 -15.9311 -15.9289 -7.2099 -7.2078 -7.2070 -7.1981 -7.1970 7.3515 10.9972 12.7937 13.1969 14.4317 14.6456 14.7432 14.9879 15.2430 15.2656 15.3622 15.5971 16.9290 17.2754 18.4696 18.7041 18.9649 19.9411 20.2846 21.1837 k =-0.4796 0.3597 0.2398 ( 3456 PWs) bands (ev): -85.6164 -85.6164 -46.1922 -46.1915 -46.1860 -46.1859 -46.1804 -46.1802 -39.5294 -15.9464 -15.9314 -15.9291 -7.2096 -7.2079 -7.2068 -7.1979 -7.1967 7.5496 10.7456 12.7495 13.1878 14.4733 14.6736 14.7398 15.0943 15.1640 15.2854 15.3079 15.5062 17.0243 17.1707 18.6056 18.6170 18.8815 19.9441 20.2798 20.9421 k = 0.0000-0.1199-0.3597 ( 3479 PWs) bands (ev): -85.6176 -85.6153 -46.1953 -46.1937 -46.1882 -46.1841 -46.1779 -46.1763 -39.5305 -15.9388 -15.9295 -15.9285 -7.2119 -7.2073 -7.2072 -7.1998 -7.1993 6.5637 11.8469 13.4612 13.5152 14.1988 14.3535 14.4413 15.2685 15.4488 15.5322 15.5593 15.8158 16.5004 17.4632 17.5829 18.4856 19.4949 20.2021 20.2030 22.2263 k = 0.0599-0.1798-0.4196 ( 3469 PWs) bands (ev): -85.6173 -85.6156 -46.1954 -46.1924 -46.1908 -46.1817 -46.1793 -46.1763 -39.5299 -15.9418 -15.9311 -15.9292 -7.2116 -7.2071 -7.2066 -7.1995 -7.1983 6.9663 11.5523 13.0596 13.4326 14.2755 14.4340 14.5969 15.0726 15.3209 15.4381 15.4692 15.7864 16.6125 17.3388 17.7894 18.4997 19.5121 19.6655 19.9399 21.9346 k =-0.5995 0.4796 0.2398 ( 3472 PWs) bands (ev): -85.6170 -85.6159 -46.1950 -46.1929 -46.1907 -46.1811 -46.1795 -46.1770 -39.5294 -15.9438 -15.9328 -15.9297 -7.2109 -7.2073 -7.2062 -7.1993 -7.1974 7.3719 11.2499 12.6309 13.3900 14.3085 14.5698 14.7232 14.9978 15.2413 15.3524 15.3866 15.7128 16.7734 17.1417 18.0408 18.6036 19.0256 19.6659 19.7242 21.5971 k =-0.5395 0.4196 0.1798 ( 3466 PWs) bands (ev): -85.6166 -85.6163 -46.1949 -46.1937 -46.1886 -46.1833 -46.1782 -46.1778 -39.5292 -15.9445 -15.9341 -15.9298 -7.2100 -7.2079 -7.2060 -7.1991 -7.1968 7.6266 11.0415 12.4196 13.3265 14.3147 14.6312 14.7766 15.1037 15.2351 15.2702 15.3258 15.5968 16.8942 17.0325 18.2204 18.6140 18.8791 19.5856 19.6726 21.3675 k =-0.4796 0.3597 0.1199 ( 3456 PWs) bands (ev): -85.6167 -85.6162 -46.1957 -46.1922 -46.1863 -46.1855 -46.1800 -46.1765 -39.5292 -15.9439 -15.9345 -15.9295 -7.2094 -7.2084 -7.2062 -7.1991 -7.1967 7.5724 11.1230 12.4173 13.2442 14.2963 14.6673 14.7962 15.0830 15.1982 15.2970 15.3566 15.5786 16.7949 17.1861 18.4313 18.4915 18.8789 19.5464 19.8609 21.3118 k =-0.4196 0.2997 0.0599 ( 3464 PWs) bands (ev): -85.6170 -85.6158 -46.1961 -46.1902 -46.1878 -46.1840 -46.1821 -46.1759 -39.5296 -15.9425 -15.9335 -15.9290 -7.2099 -7.2080 -7.2067 -7.1992 -7.1971 7.2487 11.4368 12.6413 13.1677 14.2668 14.6780 14.7898 14.8952 15.1975 15.4019 15.4561 15.6344 16.6771 17.4136 18.2675 18.5970 19.1305 19.6637 20.0214 21.4838 k =-0.3597 0.2398-0.0000 ( 3472 PWs) bands (ev): -85.6174 -85.6155 -46.1958 -46.1900 -46.1877 -46.1844 -46.1818 -46.1760 -39.5302 -15.9405 -15.9315 -15.9283 -7.2105 -7.2077 -7.2074 -7.1994 -7.1979 6.8314 11.7658 13.0747 13.1301 14.2252 14.5737 14.6750 14.9200 15.3021 15.5065 15.5131 15.6902 16.5962 17.6663 17.9820 18.5974 19.6367 19.9281 20.0881 21.8093 k = 0.0000-0.1199-0.4796 ( 3463 PWs) bands (ev): -85.6173 -85.6156 -46.1958 -46.1942 -46.1937 -46.1791 -46.1774 -46.1759 -39.5296 -15.9431 -15.9310 -15.9300 -7.2129 -7.2062 -7.2058 -7.2003 -7.1985 7.1210 11.3723 13.2738 13.6693 14.2637 14.3160 14.4809 15.1671 15.2449 15.4575 15.5837 15.8382 16.4959 17.1091 17.4246 18.3152 19.4950 19.5040 19.6094 21.3593 k =-0.6594 0.5395 0.1798 ( 3457 PWs) bands (ev): -85.6170 -85.6158 -46.1962 -46.1954 -46.1929 -46.1788 -46.1771 -46.1759 -39.5292 -15.9441 -15.9330 -15.9305 -7.2124 -7.2063 -7.2053 -7.2005 -7.1977 7.4560 11.2644 12.7656 13.6038 14.2462 14.5070 14.5887 15.0318 15.1603 15.3950 15.5555 15.7901 16.6237 16.9536 17.6271 18.4046 19.0526 19.3476 19.4654 21.4794 k =-0.5995 0.4796 0.1199 ( 3465 PWs) bands (ev): -85.6167 -85.6161 -46.1971 -46.1953 -46.1910 -46.1807 -46.1766 -46.1758 -39.5289 -15.9436 -15.9356 -15.9306 -7.2114 -7.2070 -7.2052 -7.2005 -7.1970 7.6985 11.2861 12.2727 13.5154 14.1878 14.5910 14.7449 15.0362 15.1482 15.3494 15.4722 15.6811 16.7857 16.8438 17.8111 18.6015 18.8401 19.1941 19.3187 21.6108 k =-0.5395 0.4196 0.0599 ( 3461 PWs) bands (ev): -85.6164 -85.6164 -46.1975 -46.1941 -46.1889 -46.1830 -46.1780 -46.1751 -39.5289 -15.9418 -15.9380 -15.9303 -7.2100 -7.2079 -7.2055 -7.2003 -7.1967 7.7400 11.4360 11.9691 13.3838 14.1739 14.6192 14.8449 15.1047 15.2048 15.2744 15.4430 15.5633 16.7296 17.0092 18.0292 18.5678 18.9224 19.1683 19.3582 21.6171 k =-0.4796 0.3597 0.0000 ( 3478 PWs) bands (ev): -85.6167 -85.6161 -46.1971 -46.1924 -46.1865 -46.1854 -46.1798 -46.1752 -39.5292 -15.9416 -15.9369 -15.9297 -7.2090 -7.2088 -7.2060 -7.1998 -7.1967 7.5608 11.4585 12.1565 13.2478 14.2087 14.6618 14.8941 14.9893 15.1829 15.3057 15.5189 15.5210 16.6789 17.2220 18.3683 18.4206 18.9314 19.2468 19.7821 21.5296 k =-0.7194 0.5995 0.1199 ( 3439 PWs) bands (ev): -85.6170 -85.6158 -46.1977 -46.1961 -46.1946 -46.1771 -46.1756 -46.1754 -39.5289 -15.9459 -15.9320 -15.9311 -7.2137 -7.2053 -7.2047 -7.2016 -7.1978 7.5785 11.1348 13.0163 13.8095 14.2213 14.3587 14.5519 14.9884 15.0348 15.5391 15.6916 15.8394 16.5038 16.7986 17.3653 18.1809 19.0136 19.1292 19.3804 20.9491 k =-0.6594 0.5395 0.0599 ( 3445 PWs) bands (ev): -85.6169 -85.6160 -46.1986 -46.1961 -46.1931 -46.1786 -46.1757 -46.1745 -39.5288 -15.9451 -15.9342 -15.9313 -7.2129 -7.2059 -7.2046 -7.2017 -7.1973 7.7516 11.2166 12.5593 13.6726 14.1457 14.5809 14.6043 14.9732 15.0327 15.4440 15.6429 15.7563 16.6401 16.7347 17.5226 18.3763 18.7923 19.0086 19.2574 21.3343 k =-0.5995 0.4796 0.0000 ( 3459 PWs) bands (ev): -85.6167 -85.6162 -46.1985 -46.1955 -46.1912 -46.1806 -46.1765 -46.1744 -39.5288 -15.9429 -15.9371 -15.9310 -7.2115 -7.2068 -7.2049 -7.2012 -7.1969 7.8088 11.4485 12.0436 13.5432 14.1103 14.5948 14.7689 15.0489 15.1042 15.3582 15.5630 15.6163 16.7092 16.8197 17.7182 18.6627 18.7813 18.9926 19.1190 21.6401 k = 0.0000-0.1199 0.7194 ( 3452 PWs) bands (ev): -85.6170 -85.6159 -46.1992 -46.1963 -46.1947 -46.1770 -46.1755 -46.1740 -39.5287 -15.9468 -15.9324 -15.9316 -7.2139 -7.2050 -7.2044 -7.2023 -7.1976 7.7565 11.0844 12.9185 13.8025 14.1779 14.4206 14.5954 14.9061 14.9400 15.5970 15.7428 15.8247 16.5091 16.7075 17.3383 18.1343 18.8336 18.9467 19.3023 20.8600 k =-0.7194 0.4796 0.2398 ( 3470 PWs) bands (ev): -85.6170 -85.6158 -46.1964 -46.1931 -46.1905 -46.1812 -46.1794 -46.1756 -39.5294 -15.9427 -15.9335 -15.9298 -7.2112 -7.2073 -7.2059 -7.1998 -7.1975 7.3196 11.4108 12.6981 13.3331 14.2654 14.5958 14.6923 14.9456 15.2282 15.3766 15.5282 15.6991 16.6205 17.2042 17.9303 18.5191 19.1184 19.4649 19.6456 22.0145 k =-0.6594 0.4196 0.1798 ( 3458 PWs) bands (ev): -85.6167 -85.6161 -46.1967 -46.1949 -46.1883 -46.1835 -46.1775 -46.1756 -39.5291 -15.9427 -15.9358 -15.9305 -7.2103 -7.2080 -7.2054 -7.2001 -7.1969 7.6196 11.3527 12.2774 13.3390 14.2288 14.6763 14.7449 14.9842 15.2138 15.3040 15.4814 15.6354 16.7016 17.0068 18.1334 18.4996 18.8125 19.2616 19.4736 22.0686 k =-0.5995 0.3597 0.1199 ( 3460 PWs) bands (ev): -85.6164 -85.6164 -46.1967 -46.1956 -46.1859 -46.1859 -46.1762 -46.1762 -39.5289 -15.9424 -15.9369 -15.9307 -7.2094 -7.2089 -7.2052 -7.2003 -7.1966 7.7418 11.3415 12.1006 13.3510 14.2103 14.6763 14.7459 15.0881 15.2038 15.2834 15.4150 15.6119 16.7952 16.8759 18.2530 18.3543 18.8698 19.2461 19.2684 22.0751 k =-0.7194 0.4796 0.1199 ( 3441 PWs) bands (ev): -85.6168 -85.6160 -46.1975 -46.1964 -46.1909 -46.1809 -46.1757 -46.1753 -39.5289 -15.9436 -15.9349 -15.9313 -7.2117 -7.2069 -7.2048 -7.2011 -7.1971 7.6884 11.3208 12.4264 13.4590 14.2155 14.6344 14.6465 14.9763 15.1362 15.3287 15.6118 15.6980 16.6379 16.8302 17.8002 18.4668 18.7256 19.1309 19.3032 21.9651 k =-0.6594 0.4196 0.0599 ( 3453 PWs) bands (ev): -85.6166 -85.6163 -46.1980 -46.1967 -46.1885 -46.1832 -46.1753 -46.1749 -39.5288 -15.9418 -15.9376 -15.9317 -7.2106 -7.2080 -7.2046 -7.2012 -7.1967 7.8129 11.5199 12.0231 13.3741 14.1785 14.6474 14.7210 15.0334 15.1495 15.2631 15.5770 15.6401 16.7156 16.7398 17.9871 18.4437 18.7022 19.0586 19.1010 22.3984 k =-0.5995 0.3597-0.0000 ( 3460 PWs) bands (ev): -85.6165 -85.6163 -46.1978 -46.1961 -46.1860 -46.1857 -46.1761 -46.1749 -39.5288 -15.9405 -15.9389 -15.9313 -7.2092 -7.2092 -7.2048 -7.2009 -7.1966 7.7856 11.6163 11.8781 13.3404 14.1766 14.6674 14.7522 15.0429 15.2193 15.2272 15.5668 15.5705 16.6922 16.8465 18.2166 18.2904 18.7996 19.0880 19.1571 22.4428 k = 0.0000-0.2398 0.7194 ( 3442 PWs) bands (ev): -85.6167 -85.6161 -46.1987 -46.1968 -46.1910 -46.1807 -46.1752 -46.1743 -39.5287 -15.9438 -15.9355 -15.9320 -7.2120 -7.2068 -7.2044 -7.2017 -7.1970 7.8206 11.3539 12.3298 13.4525 14.1871 14.6138 14.6629 14.9898 15.0668 15.3309 15.6651 15.6955 16.6424 16.7073 17.7339 18.4660 18.5953 19.0135 19.1396 21.9584 k = 0.0000-0.3597 0.7194 ( 3448 PWs) bands (ev): -85.6164 -85.6164 -46.1983 -46.1972 -46.1859 -46.1859 -46.1748 -46.1747 -39.5287 -15.9396 -15.9396 -15.9322 -7.2093 -7.2093 -7.2044 -7.2015 -7.1966 7.8540 11.7817 11.7817 13.2900 14.1934 14.6794 14.6794 15.0441 15.1807 15.1807 15.6192 15.6338 16.6932 16.6932 18.2071 18.2071 18.6840 18.9789 19.0462 22.9778 the Fermi energy is 17.5093 ev ! total energy = -1018.67065488 Ry estimated scf accuracy < 2.7E-11 Ry smearing contrib. (-TS) = 0.00151183 Ry internal energy E=F+TS = -1018.67216671 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -543.90574769 Ry hartree contribution = 317.32139950 Ry xc contribution = -146.30126134 Ry ewald contribution = -645.78655718 Ry convergence has been achieved in 21 iterations negative rho (up, down): 6.638E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.638E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -11.91 -0.00008099 0.00000000 0.00000000 -11.91 0.00 0.00 0.00000000 -0.00008099 0.00000000 0.00 -11.91 0.00 0.00000000 0.00000000 -0.00008099 0.00 0.00 -11.91 Energy error = 3.3E-03 Gradient error = 1.1E-30 Cell gradient error = 8.1E-05 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -1018.6673171038 Ry enthalpy new = -1018.6706548750 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0082025278 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 330.47045 a.u.^3 ( 48.97067 Ang^3 ) density = 8.06671 g/cm^3 CELL_PARAMETERS (angstrom) -2.903813209 -2.903813209 0.000000000 -2.903813209 0.000000000 -2.903813209 -0.000000000 -2.903813209 -2.903813209 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 Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 negative rho (up, down): 6.558E-04 0.000E+00 extrapolated charge 61.61378, renormalised to 62.00000 total cpu time spent up to now is 441.3 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 1.106E-03 0.000E+00 total cpu time spent up to now is 456.6 secs total energy = -1018.14723757 Ry estimated scf accuracy < 0.54440535 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 5.3 negative rho (up, down): 9.719E-05 0.000E+00 total cpu time spent up to now is 468.9 secs total energy = -1016.34589661 Ry estimated scf accuracy < 57.90412179 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 5.2 negative rho (up, down): 4.936E-04 0.000E+00 total cpu time spent up to now is 481.9 secs total energy = -1018.65068561 Ry estimated scf accuracy < 0.58615847 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 2.0 negative rho (up, down): 5.880E-04 0.000E+00 total cpu time spent up to now is 489.1 secs total energy = -1018.67504428 Ry estimated scf accuracy < 0.16812197 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.1 negative rho (up, down): 6.213E-04 0.000E+00 total cpu time spent up to now is 495.3 secs total energy = -1018.67513298 Ry estimated scf accuracy < 0.08201970 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 1.1 negative rho (up, down): 6.426E-04 0.000E+00 total cpu time spent up to now is 501.7 secs total energy = -1018.67404379 Ry estimated scf accuracy < 0.04972572 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.02E-05, avg # of iterations = 1.0 negative rho (up, down): 6.645E-04 0.000E+00 total cpu time spent up to now is 508.0 secs total energy = -1018.67176031 Ry estimated scf accuracy < 0.03157000 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 1.0 negative rho (up, down): 6.913E-04 0.000E+00 total cpu time spent up to now is 515.3 secs total energy = -1018.67088317 Ry estimated scf accuracy < 0.01081366 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.7 negative rho (up, down): 6.916E-04 0.000E+00 total cpu time spent up to now is 523.6 secs total energy = -1018.67188363 Ry estimated scf accuracy < 0.00107296 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.7 negative rho (up, down): 6.936E-04 0.000E+00 total cpu time spent up to now is 531.9 secs total energy = -1018.67246121 Ry estimated scf accuracy < 0.00041766 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 1.7 negative rho (up, down): 6.692E-04 0.000E+00 total cpu time spent up to now is 538.8 secs total energy = -1018.67245479 Ry estimated scf accuracy < 0.00009257 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.3 negative rho (up, down): 6.694E-04 0.000E+00 total cpu time spent up to now is 547.4 secs total energy = -1018.67306086 Ry estimated scf accuracy < 0.00005411 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 1.0 negative rho (up, down): 6.786E-04 0.000E+00 total cpu time spent up to now is 553.5 secs total energy = -1018.67303320 Ry estimated scf accuracy < 0.00006553 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 3.1 negative rho (up, down): 6.763E-04 0.000E+00 total cpu time spent up to now is 561.7 secs total energy = -1018.67304510 Ry estimated scf accuracy < 0.00001012 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.8 negative rho (up, down): 6.753E-04 0.000E+00 total cpu time spent up to now is 568.4 secs total energy = -1018.67374927 Ry estimated scf accuracy < 0.00000192 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 2.5 negative rho (up, down): 6.756E-04 0.000E+00 total cpu time spent up to now is 575.6 secs total energy = -1018.67374920 Ry estimated scf accuracy < 0.00000140 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.3 negative rho (up, down): 6.754E-04 0.000E+00 total cpu time spent up to now is 582.7 secs total energy = -1018.67432712 Ry estimated scf accuracy < 0.00000768 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.754E-04 0.000E+00 total cpu time spent up to now is 589.2 secs total energy = -1018.67432645 Ry estimated scf accuracy < 0.00000929 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.9 negative rho (up, down): 6.753E-04 0.000E+00 total cpu time spent up to now is 596.8 secs total energy = -1018.67432652 Ry estimated scf accuracy < 0.00000354 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.754E-04 0.000E+00 total cpu time spent up to now is 603.2 secs total energy = -1018.67432651 Ry estimated scf accuracy < 0.00000270 Ry iteration # 21 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.754E-04 0.000E+00 total cpu time spent up to now is 609.7 secs total energy = -1018.67432647 Ry estimated scf accuracy < 0.00000243 Ry iteration # 22 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 616.7 secs total energy = -1018.67432636 Ry estimated scf accuracy < 0.00000206 Ry iteration # 23 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 622.7 secs total energy = -1018.67432640 Ry estimated scf accuracy < 0.00000096 Ry iteration # 24 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.0 negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 628.7 secs total energy = -1018.67432638 Ry estimated scf accuracy < 0.00000123 Ry iteration # 25 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.0 negative rho (up, down): 6.757E-04 0.000E+00 total cpu time spent up to now is 634.8 secs total energy = -1018.67432619 Ry estimated scf accuracy < 0.00000105 Ry iteration # 26 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.7 negative rho (up, down): 6.758E-04 0.000E+00 total cpu time spent up to now is 641.3 secs total energy = -1018.67441982 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.4 negative rho (up, down): 6.756E-04 0.000E+00 total cpu time spent up to now is 651.2 secs total energy = -1018.67451332 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.3 negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 662.9 secs total energy = -1018.67451344 Ry estimated scf accuracy < 0.00000085 Ry iteration # 29 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.8 negative rho (up, down): 6.756E-04 0.000E+00 total cpu time spent up to now is 671.2 secs total energy = -1018.67451348 Ry estimated scf accuracy < 0.00000138 Ry iteration # 30 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.1 negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 678.7 secs total energy = -1018.67451356 Ry estimated scf accuracy < 0.00000167 Ry iteration # 31 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.1 negative rho (up, down): 6.757E-04 0.000E+00 total cpu time spent up to now is 687.1 secs total energy = -1018.67451334 Ry estimated scf accuracy < 0.00000267 Ry iteration # 32 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.2 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 697.1 secs total energy = -1018.67451325 Ry estimated scf accuracy < 0.00000069 Ry iteration # 33 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.4 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 708.0 secs total energy = -1018.67451332 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.1 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 715.6 secs total energy = -1018.67451332 Ry estimated scf accuracy < 6.7E-10 Ry iteration # 35 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 2.0 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 722.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -85.4743 -85.4704 -46.0512 -46.0512 -46.0512 -46.0339 -46.0339 -46.0339 -39.3906 -15.7862 -15.7862 -15.7862 -7.0785 -7.0785 -7.0785 -7.0704 -7.0704 5.6060 13.5436 13.5436 13.5436 13.8862 13.8862 15.4801 15.4801 15.4801 16.5418 16.5418 16.7594 16.7594 16.7594 18.9656 18.9656 20.1036 20.3491 20.3491 20.3491 k = 0.0601-0.0601-0.0601 ( 3473 PWs) bands (ev): -85.4742 -85.4705 -46.0509 -46.0509 -46.0509 -46.0343 -46.0342 -46.0342 -39.3904 -15.7878 -15.7864 -15.7864 -7.0785 -7.0783 -7.0783 -7.0700 -7.0700 5.6939 13.4292 13.4624 13.4624 14.0068 14.0068 15.4525 15.4525 15.4821 16.3473 16.3473 16.4517 16.9457 16.9457 18.8671 18.8671 19.5816 20.5358 20.5358 21.2616 k = 0.1202-0.1202-0.1202 ( 3482 PWs) bands (ev): -85.4740 -85.4707 -46.0501 -46.0500 -46.0500 -46.0354 -46.0351 -46.0351 -39.3898 -15.7920 -15.7869 -15.7869 -7.0785 -7.0777 -7.0777 -7.0690 -7.0690 5.9509 13.0784 13.3465 13.3465 14.2313 14.2313 15.3653 15.3756 15.3756 15.9169 16.0924 16.0924 17.1697 17.1697 18.7092 18.7092 19.3925 20.9506 20.9506 21.8660 k = 0.1802-0.1802-0.1802 ( 3461 PWs) bands (ev): -85.4737 -85.4710 -46.0489 -46.0487 -46.0487 -46.0371 -46.0365 -46.0365 -39.3890 -15.7977 -15.7875 -15.7875 -7.0784 -7.0770 -7.0770 -7.0676 -7.0676 6.3543 12.4625 13.2640 13.2640 14.4638 14.4638 14.9882 15.2714 15.2714 15.7573 15.8647 15.8647 17.3210 17.3210 18.6570 18.6570 19.3752 21.0758 21.4046 21.4046 k = 0.2403-0.2403-0.2403 ( 3464 PWs) bands (ev): -85.4733 -85.4714 -46.0474 -46.0469 -46.0469 -46.0391 -46.0383 -46.0383 -39.3883 -15.8033 -15.7882 -15.7882 -7.0784 -7.0764 -7.0764 -7.0661 -7.0661 6.8553 11.6648 13.2182 13.2182 14.6613 14.6613 14.7939 15.1758 15.1758 15.6749 15.6749 15.6972 17.3803 17.3803 18.7579 18.7579 19.3357 20.2242 21.7805 21.7805 k = 0.3004-0.3004-0.3004 ( 3474 PWs) bands (ev): -85.4729 -85.4719 -46.0455 -46.0449 -46.0449 -46.0412 -46.0404 -46.0404 -39.3877 -15.8075 -15.7886 -15.7886 -7.0783 -7.0759 -7.0759 -7.0651 -7.0651 7.3429 10.9377 13.1985 13.1985 14.7933 14.7933 14.8149 15.1166 15.1166 15.5388 15.5388 15.6004 17.3860 17.3860 18.9307 18.9307 19.1493 19.7934 21.9952 21.9952 k =-0.3605 0.3605 0.3605 ( 3444 PWs) bands (ev): -85.4724 -85.4724 -46.0439 -46.0429 -46.0427 -46.0427 -46.0426 -46.0426 -39.3875 -15.8090 -15.7888 -15.7888 -7.0783 -7.0758 -7.0758 -7.0647 -7.0647 7.5728 10.6193 13.1936 13.1936 14.8400 14.8400 14.8693 15.0983 15.0983 15.4871 15.4871 15.5335 17.3828 17.3828 19.0120 19.0189 19.0189 19.7110 21.9550 21.9550 k = 0.0000 0.0000-0.1202 ( 3483 PWs) bands (ev): -85.4742 -85.4705 -46.0513 -46.0513 -46.0498 -46.0355 -46.0338 -46.0338 -39.3903 -15.7880 -15.7866 -15.7866 -7.0788 -7.0781 -7.0781 -7.0701 -7.0697 5.7229 13.2000 13.5797 13.5797 13.9326 14.0729 15.3680 15.4958 15.4958 16.1897 16.5397 16.5825 16.5825 17.0524 18.6872 18.9179 19.5853 20.5553 20.5553 21.5053 k = 0.0601-0.0601-0.1802 ( 3480 PWs) bands (ev): -85.4741 -85.4707 -46.0512 -46.0511 -46.0482 -46.0372 -46.0341 -46.0340 -39.3899 -15.7911 -15.7871 -15.7870 -7.0790 -7.0776 -7.0775 -7.0694 -7.0689 5.9222 12.9126 13.5126 13.5369 14.0875 14.2435 15.1876 15.4847 15.4870 15.9924 16.1904 16.2098 16.7630 17.2934 18.4672 18.8229 19.4864 20.7905 20.8142 22.2455 k = 0.1202-0.1202-0.2403 ( 3475 PWs) bands (ev): -85.4738 -85.4709 -46.0505 -46.0504 -46.0463 -46.0394 -46.0349 -46.0348 -39.3892 -15.7961 -15.7877 -15.7877 -7.0789 -7.0770 -7.0768 -7.0682 -7.0678 6.2748 12.5177 13.3175 13.4504 14.3213 14.4618 14.9062 15.3406 15.4260 15.7601 15.9087 15.9520 16.9538 17.4840 18.4008 18.7408 19.4889 20.8393 21.0855 21.9991 k = 0.1802-0.1802-0.3004 ( 3472 PWs) bands (ev): -85.4734 -85.4713 -46.0494 -46.0492 -46.0441 -46.0417 -46.0364 -46.0361 -39.3884 -15.8015 -15.7885 -15.7884 -7.0787 -7.0765 -7.0761 -7.0668 -7.0665 6.7416 11.8996 13.1409 13.3760 14.5331 14.6442 14.7333 15.1787 15.3409 15.6241 15.6810 15.8464 17.1125 17.5021 18.5044 18.7662 19.4970 20.3108 21.1956 21.8750 k = 0.2403-0.2403-0.3605 ( 3474 PWs) bands (ev): -85.4730 -85.4717 -46.0479 -46.0474 -46.0441 -46.0418 -46.0382 -46.0378 -39.3877 -15.8060 -15.7892 -15.7888 -7.0784 -7.0761 -7.0757 -7.0656 -7.0655 7.2383 11.1930 13.0627 13.3116 14.6883 14.6918 14.8246 15.1215 15.2578 15.5079 15.5306 15.7331 17.2335 17.4236 18.6820 18.8924 19.2782 19.9650 21.1467 21.6481 k =-0.4206 0.4206 0.3004 ( 3470 PWs) bands (ev): -85.4725 -85.4722 -46.0466 -46.0457 -46.0454 -46.0403 -46.0399 -46.0395 -39.3874 -15.8082 -15.7897 -15.7890 -7.0782 -7.0759 -7.0755 -7.0651 -7.0648 7.5749 10.7341 13.0618 13.2504 14.7432 14.7857 14.8617 15.1771 15.1791 15.4622 15.4684 15.5992 17.3271 17.3340 18.8228 18.9913 19.0147 19.9748 21.1466 21.2544 k =-0.3605 0.3605 0.2403 ( 3468 PWs) bands (ev): -85.4727 -85.4720 -46.0483 -46.0438 -46.0431 -46.0425 -46.0421 -46.0375 -39.3875 -15.8077 -15.7898 -15.7888 -7.0782 -7.0759 -7.0757 -7.0654 -7.0648 7.4985 10.8389 13.1118 13.1948 14.6956 14.8389 14.8413 15.0859 15.2556 15.4464 15.5093 15.6207 17.2299 17.4391 18.8848 18.9139 19.0408 20.0205 21.0647 21.3705 k =-0.3004 0.3004 0.1802 ( 3464 PWs) bands (ev): -85.4731 -85.4716 -46.0498 -46.0447 -46.0444 -46.0415 -46.0408 -46.0358 -39.3879 -15.8046 -15.7895 -15.7883 -7.0783 -7.0762 -7.0761 -7.0662 -7.0655 7.0786 11.4296 13.1573 13.2091 14.5847 14.7758 14.8074 15.0372 15.3301 15.4982 15.6310 15.7435 17.1222 17.5600 18.6905 18.8171 19.3707 20.1243 21.1275 21.6340 k =-0.2403 0.2403 0.1202 ( 3457 PWs) bands (ev): -85.4736 -85.4712 -46.0509 -46.0467 -46.0465 -46.0392 -46.0387 -46.0345 -39.3886 -15.7997 -15.7888 -15.7876 -7.0785 -7.0769 -7.0765 -7.0674 -7.0667 6.5776 12.1621 13.1553 13.3645 14.4281 14.6404 14.8150 15.1109 15.4156 15.6495 15.7925 15.8356 16.9897 17.6581 18.4704 18.7621 19.5288 20.6082 21.2840 21.5578 k =-0.1802 0.1802 0.0601 ( 3486 PWs) bands (ev): -85.4739 -85.4708 -46.0515 -46.0485 -46.0484 -46.0372 -46.0367 -46.0338 -39.3894 -15.7943 -15.7879 -15.7870 -7.0786 -7.0776 -7.0771 -7.0687 -7.0681 6.1425 12.7598 13.2041 13.5405 14.2166 14.4223 15.1013 15.2339 15.4891 15.8311 15.9677 16.0121 16.8318 17.5838 18.4524 18.7696 19.4978 20.8231 21.2084 21.8793 k =-0.1202 0.1202 0.0000 ( 3481 PWs) bands (ev): -85.4741 -85.4706 -46.0515 -46.0499 -46.0499 -46.0354 -46.0352 -46.0337 -39.3901 -15.7900 -15.7870 -15.7866 -7.0786 -7.0781 -7.0777 -7.0696 -7.0693 5.8378 13.1610 13.3105 13.6039 14.0375 14.1988 15.3589 15.3891 15.5037 16.0783 16.1512 16.3965 16.7066 17.3052 18.6527 18.8244 19.4863 20.6601 20.8069 21.9403 k = 0.0000 0.0000-0.2403 ( 3479 PWs) bands (ev): -85.4740 -85.4708 -46.0517 -46.0517 -46.0460 -46.0396 -46.0335 -46.0335 -39.3896 -15.7927 -15.7876 -15.7876 -7.0796 -7.0769 -7.0769 -7.0693 -7.0685 6.0591 12.5913 13.6844 13.6844 14.0650 14.2931 14.9348 15.5446 15.5446 15.9723 16.1871 16.1871 16.5341 17.2702 18.1229 18.7813 19.5271 20.7997 20.7997 22.7298 k = 0.0601-0.0601-0.3004 ( 3483 PWs) bands (ev): -85.4738 -85.4710 -46.0517 -46.0516 -46.0435 -46.0423 -46.0336 -46.0336 -39.3890 -15.7963 -15.7883 -15.7882 -7.0800 -7.0763 -7.0762 -7.0685 -7.0679 6.3485 12.2632 13.6180 13.6772 14.2350 14.4379 14.6525 15.5169 15.5515 15.7922 15.8968 15.9904 16.6462 17.4299 17.9610 18.6923 19.5727 20.6281 20.7659 22.6955 k = 0.1202-0.1202-0.3605 ( 3486 PWs) bands (ev): -85.4735 -85.4712 -46.0511 -46.0510 -46.0450 -46.0411 -46.0344 -46.0343 -39.3883 -15.8006 -15.7895 -15.7889 -7.0798 -7.0758 -7.0755 -7.0673 -7.0672 6.7577 11.8972 13.2887 13.6087 14.4465 14.4740 14.6484 15.3162 15.5061 15.5969 15.6396 15.9546 16.8297 17.4661 18.0621 18.6714 19.6613 20.1003 20.6299 22.2460 k = 0.1802-0.1802-0.4206 ( 3476 PWs) bands (ev): -85.4731 -85.4716 -46.0501 -46.0497 -46.0474 -46.0387 -46.0358 -46.0356 -39.3876 -15.8042 -15.7909 -15.7893 -7.0793 -7.0757 -7.0751 -7.0666 -7.0660 7.2190 11.4394 12.9396 13.5209 14.5030 14.6080 14.8043 15.1831 15.4084 15.4926 15.4969 15.8802 17.0204 17.3495 18.2711 18.7696 19.3970 19.8767 20.4413 21.7019 k =-0.4807 0.4807 0.2403 ( 3473 PWs) bands (ev): -85.4727 -85.4720 -46.0498 -46.0483 -46.0480 -46.0376 -46.0374 -46.0365 -39.3872 -15.8063 -15.7921 -15.7895 -7.0786 -7.0759 -7.0749 -7.0663 -7.0651 7.5927 11.0233 12.7752 13.4144 14.5567 14.7092 14.8927 15.2159 15.3254 15.4213 15.4479 15.7394 17.2005 17.2081 18.4437 18.9095 19.0420 19.9417 20.3534 21.2120 k =-0.4206 0.4206 0.1802 ( 3455 PWs) bands (ev): -85.4725 -85.4722 -46.0512 -46.0465 -46.0458 -46.0398 -46.0395 -46.0348 -39.3872 -15.8064 -15.7927 -15.7893 -7.0779 -7.0762 -7.0751 -7.0663 -7.0647 7.6600 10.9621 12.7654 13.2990 14.5374 14.7755 14.9214 15.2157 15.3361 15.4223 15.4434 15.6598 17.0681 17.3805 18.6204 18.8845 18.9532 20.0088 20.5608 20.8523 k =-0.3605 0.3605 0.1202 ( 3461 PWs) bands (ev): -85.4729 -85.4718 -46.0522 -46.0443 -46.0435 -46.0420 -46.0418 -46.0336 -39.3875 -15.8046 -15.7925 -15.7888 -7.0778 -7.0763 -7.0756 -7.0667 -7.0649 7.3668 11.3389 12.8867 13.1972 14.4654 14.8413 14.8838 15.0572 15.3361 15.4799 15.5531 15.7377 16.9316 17.5855 18.6618 18.7716 19.1789 20.1255 20.6390 20.9968 k =-0.3004 0.3004 0.0601 ( 3472 PWs) bands (ev): -85.4733 -85.4714 -46.0526 -46.0444 -46.0441 -46.0418 -46.0411 -46.0330 -39.3881 -15.8013 -15.7914 -15.7881 -7.0782 -7.0763 -7.0763 -7.0673 -7.0657 6.9150 11.8852 13.1350 13.1719 14.3699 14.7828 14.8343 14.9670 15.4245 15.5799 15.6950 15.7929 16.8042 17.8330 18.3487 18.7812 19.6970 20.2496 20.6934 21.3636 k =-0.2403 0.2403 0.0000 ( 3475 PWs) bands (ev): -85.4736 -85.4711 -46.0523 -46.0466 -46.0464 -46.0394 -46.0388 -46.0330 -39.3888 -15.7976 -15.7897 -15.7875 -7.0785 -7.0770 -7.0765 -7.0681 -7.0669 6.4780 12.3614 13.1334 13.5149 14.2577 14.6329 14.8208 15.0864 15.5153 15.7621 15.8117 15.8367 16.7225 17.9614 18.1558 18.7818 19.7409 20.5108 21.3092 21.4194 k = 0.0000 0.0000-0.3605 ( 3479 PWs) bands (ev): -85.4736 -85.4711 -46.0522 -46.0522 -46.0453 -46.0408 -46.0330 -46.0330 -39.3885 -15.7986 -15.7889 -15.7889 -7.0808 -7.0754 -7.0754 -7.0682 -7.0680 6.5669 11.9582 13.8449 13.8449 14.2616 14.3452 14.4489 15.6257 15.6257 15.7635 15.7635 15.9482 16.5264 17.3575 17.6133 18.5773 19.5849 20.4678 20.4678 22.0903 k = 0.0601-0.0601-0.4206 ( 3479 PWs) bands (ev): -85.4734 -85.4713 -46.0522 -46.0522 -46.0482 -46.0382 -46.0332 -46.0331 -39.3879 -15.8016 -15.7900 -15.7896 -7.0811 -7.0748 -7.0747 -7.0681 -7.0674 6.9014 11.6857 13.6269 13.8632 14.2485 14.4201 14.5338 15.4771 15.5365 15.6114 15.6538 15.9903 16.6077 17.3762 17.5467 18.5029 19.6414 20.0112 20.1763 21.7395 k = 0.1202-0.1202-0.4807 ( 3468 PWs) bands (ev): -85.4731 -85.4716 -46.0517 -46.0515 -46.0505 -46.0359 -46.0340 -46.0339 -39.3874 -15.8040 -15.7918 -15.7900 -7.0808 -7.0746 -7.0743 -7.0680 -7.0663 7.2948 11.4595 13.0801 13.7925 14.3406 14.5744 14.6684 15.2624 15.3667 15.5424 15.6137 15.9774 16.7944 17.2241 17.7726 18.5604 19.4581 19.6970 19.9004 21.6049 k =-0.5407 0.5407 0.1802 ( 3454 PWs) bands (ev): -85.4728 -85.4719 -46.0526 -46.0504 -46.0502 -46.0354 -46.0352 -46.0340 -39.3870 -15.8049 -15.7941 -15.7902 -7.0799 -7.0749 -7.0741 -7.0679 -7.0654 7.6431 11.2918 12.6063 13.6630 14.3810 14.6668 14.8423 15.2015 15.2986 15.5053 15.5269 15.8640 17.0144 17.0797 17.9658 18.7594 19.1015 19.6541 19.7019 21.4815 k =-0.4807 0.4807 0.1202 ( 3454 PWs) bands (ev): -85.4724 -85.4723 -46.0537 -46.0489 -46.0483 -46.0372 -46.0370 -46.0327 -39.3869 -15.8043 -15.7961 -15.7900 -7.0787 -7.0756 -7.0743 -7.0677 -7.0648 7.7923 11.2695 12.3452 13.4958 14.3690 14.7178 14.9802 15.2663 15.3333 15.4001 15.5156 15.7116 16.9578 17.2341 18.1610 18.8714 19.0034 19.5438 19.8029 21.3272 k =-0.4206 0.4206 0.0601 ( 3469 PWs) bands (ev): -85.4726 -85.4721 -46.0540 -46.0468 -46.0461 -46.0394 -46.0392 -46.0321 -39.3870 -15.8030 -15.7966 -15.7895 -7.0775 -7.0766 -7.0748 -7.0675 -7.0647 7.6505 11.4490 12.3521 13.3283 14.3559 14.7677 15.0603 15.2286 15.2286 15.4460 15.5622 15.6855 16.8617 17.4597 18.4714 18.7251 19.0767 19.5137 20.2930 21.1197 k =-0.3605 0.3605 0.0000 ( 3463 PWs) bands (ev): -85.4730 -85.4717 -46.0537 -46.0444 -46.0436 -46.0419 -46.0416 -46.0322 -39.3875 -15.8023 -15.7945 -15.7888 -7.0775 -7.0766 -7.0756 -7.0674 -7.0650 7.3075 11.6703 12.6947 13.1984 14.3559 14.8453 14.9399 15.0405 15.2629 15.5747 15.6491 15.6981 16.7970 17.6924 18.4992 18.7362 19.3916 19.7184 20.8339 20.8841 k = 0.0000 0.0000-0.4807 ( 3463 PWs) bands (ev): -85.4733 -85.4714 -46.0528 -46.0528 -46.0510 -46.0356 -46.0326 -46.0326 -39.3875 -15.8039 -15.7902 -15.7902 -7.0820 -7.0740 -7.0740 -7.0688 -7.0671 7.1483 11.4574 13.8336 14.0368 14.0368 14.4473 14.4819 15.3831 15.3831 15.7552 15.7552 15.9779 16.5188 17.1899 17.3698 18.3480 19.6127 19.8162 19.8162 21.1701 k = 0.0601-0.0601-0.5407 ( 3452 PWs) bands (ev): -85.4731 -85.4716 -46.0533 -46.0527 -46.0527 -46.0335 -46.0327 -46.0327 -39.3871 -15.8057 -15.7914 -15.7907 -7.0822 -7.0736 -7.0735 -7.0693 -7.0664 7.4482 11.3086 13.3886 14.0582 14.2163 14.4573 14.5971 15.2303 15.2386 15.7143 15.7708 16.0123 16.6027 17.0551 17.4491 18.3173 19.4328 19.5233 19.5998 21.0757 k =-0.6008 0.6008 0.1202 ( 3448 PWs) bands (ev): -85.4729 -85.4718 -46.0548 -46.0520 -46.0519 -46.0336 -46.0335 -46.0320 -39.3867 -15.8059 -15.7937 -15.7909 -7.0815 -7.0738 -7.0733 -7.0694 -7.0657 7.7219 11.2916 12.8161 13.9508 14.2243 14.6704 14.6737 15.1650 15.1767 15.6280 15.6995 15.9498 16.8079 16.9567 17.6008 18.4987 19.1372 19.2855 19.5172 21.2892 k =-0.5407 0.5407 0.0601 ( 3456 PWs) bands (ev): -85.4726 -85.4721 -46.0554 -46.0508 -46.0504 -46.0351 -46.0350 -46.0313 -39.3866 -15.8042 -15.7969 -15.7907 -7.0803 -7.0745 -7.0736 -7.0691 -7.0651 7.8743 11.4556 12.2476 13.7534 14.2150 14.6971 14.9036 15.2043 15.2179 15.5716 15.6046 15.7828 16.8884 17.0394 17.7670 18.8517 19.0582 19.1588 19.3569 21.4734 k =-0.4807 0.4807 0.0000 ( 3468 PWs) bands (ev): -85.4724 -85.4724 -46.0552 -46.0490 -46.0485 -46.0371 -46.0369 -46.0313 -39.3867 -15.8009 -15.8002 -15.7901 -7.0788 -7.0756 -7.0741 -7.0684 -7.0647 7.8444 11.7572 11.8361 13.5269 14.2635 14.7193 15.0431 15.2650 15.3236 15.4090 15.6080 15.6447 16.8562 17.2606 18.0415 18.8439 19.1806 19.1855 19.6076 21.4271 k = 0.0000 0.0000-0.6008 ( 3463 PWs) bands (ev): -85.4731 -85.4716 -46.0552 -46.0532 -46.0532 -46.0323 -46.0323 -46.0318 -39.3867 -15.8075 -15.7912 -15.7912 -7.0829 -7.0730 -7.0730 -7.0702 -7.0663 7.6359 11.1780 13.4991 14.2169 14.2169 14.2537 14.6635 15.1118 15.1118 15.8788 15.8788 16.0112 16.5132 16.9318 17.3555 18.1586 19.2726 19.2726 19.5545 20.7389 k =-0.6609 0.6609 0.0601 ( 3452 PWs) bands (ev): -85.4730 -85.4717 -46.0562 -46.0530 -46.0530 -46.0325 -46.0325 -46.0308 -39.3865 -15.8079 -15.7922 -15.7914 -7.0827 -7.0729 -7.0728 -7.0705 -7.0659 7.7980 11.1624 13.1958 14.1174 14.1991 14.4571 14.7091 15.0545 15.0560 15.8302 15.8567 16.0011 16.6115 16.8788 17.4124 18.2071 19.0987 19.1078 19.4992 20.8512 k =-0.6008 0.6008 0.0000 ( 3448 PWs) bands (ev): -85.4728 -85.4719 -46.0563 -46.0522 -46.0520 -46.0335 -46.0334 -46.0306 -39.3865 -15.8065 -15.7945 -15.7912 -7.0818 -7.0735 -7.0730 -7.0701 -7.0655 7.8825 11.2877 12.6919 14.0163 14.1138 14.7062 14.7192 15.1018 15.1062 15.7118 15.7335 15.8986 16.8222 16.8616 17.5439 18.5121 19.0135 19.0458 19.4055 21.2276 k = 0.0000 0.0000 0.7210 ( 3490 PWs) bands (ev): -85.4730 -85.4717 -46.0567 -46.0533 -46.0533 -46.0321 -46.0321 -46.0304 -39.3865 -15.8088 -15.7916 -15.7916 -7.0832 -7.0726 -7.0726 -7.0709 -7.0660 7.8300 11.1029 13.3836 14.1152 14.3023 14.3023 14.7356 14.9995 14.9995 15.9366 15.9366 16.0249 16.5111 16.8582 17.3468 18.0834 19.0616 19.0616 19.5068 20.6438 k = 0.0000-0.1202-0.2403 ( 3479 PWs) bands (ev): -85.4739 -85.4708 -46.0519 -46.0503 -46.0461 -46.0395 -46.0350 -46.0334 -39.3894 -15.7943 -15.7881 -15.7873 -7.0792 -7.0771 -7.0768 -7.0688 -7.0681 6.1680 12.5828 13.3913 13.6562 14.1624 14.4128 14.9211 15.3823 15.5351 15.8650 15.9931 16.0278 16.6742 17.5492 18.2364 18.7667 19.5546 20.7383 20.9613 22.5189 k = 0.0601-0.1802-0.3004 ( 3470 PWs) bands (ev): -85.4736 -85.4711 -46.0520 -46.0489 -46.0438 -46.0420 -46.0365 -46.0334 -39.3887 -15.7986 -15.7894 -15.7879 -7.0791 -7.0765 -7.0762 -7.0679 -7.0670 6.5503 12.1882 13.2587 13.5063 14.3253 14.6153 14.7007 15.2037 15.5175 15.6722 15.7668 15.9061 16.7782 17.7247 18.1713 18.7392 19.6718 20.4645 20.8152 22.1549 k = 0.1202-0.2403-0.3605 ( 3466 PWs) bands (ev): -85.4732 -85.4715 -46.0515 -46.0472 -46.0445 -46.0414 -46.0384 -46.0340 -39.3879 -15.8029 -15.7906 -15.7886 -7.0788 -7.0761 -7.0757 -7.0669 -7.0659 7.0170 11.6596 13.0565 13.3504 14.4651 14.6859 14.8069 15.0804 15.4558 15.4767 15.6192 15.8447 16.9302 17.5954 18.3958 18.7740 19.5415 20.1055 20.5935 21.8000 k =-0.5407 0.4206 0.3004 ( 3463 PWs) bands (ev): -85.4728 -85.4719 -46.0505 -46.0469 -46.0451 -46.0406 -46.0391 -46.0353 -39.3874 -15.8060 -15.7914 -15.7891 -7.0783 -7.0762 -7.0753 -7.0662 -7.0650 7.4571 11.1065 12.9034 13.3068 14.5573 14.7715 14.8698 15.1198 15.3767 15.4002 15.4980 15.7359 17.0780 17.4245 18.6186 18.8501 19.1165 20.1121 20.4468 21.3547 k =-0.4807 0.3605 0.2403 ( 3456 PWs) bands (ev): -85.4724 -85.4724 -46.0493 -46.0485 -46.0429 -46.0428 -46.0371 -46.0369 -39.3872 -15.8072 -15.7916 -15.7893 -7.0780 -7.0762 -7.0751 -7.0659 -7.0647 7.6567 10.8537 12.8588 13.2972 14.5997 14.7993 14.8664 15.2281 15.2980 15.4196 15.4431 15.6443 17.1746 17.3186 18.7534 18.7658 19.0305 20.1135 20.4410 21.1137 k = 0.0000-0.1202-0.3605 ( 3479 PWs) bands (ev): -85.4736 -85.4712 -46.0524 -46.0508 -46.0452 -46.0409 -46.0345 -46.0329 -39.3884 -15.7994 -15.7897 -15.7887 -7.0803 -7.0756 -7.0755 -7.0679 -7.0674 6.6637 11.9547 13.5764 13.6328 14.3203 14.4749 14.5685 15.3961 15.5859 15.6702 15.6872 15.9565 16.6486 17.6109 17.7380 18.6286 19.6626 20.3644 20.3664 22.4090 k = 0.0601-0.1802-0.4206 ( 3469 PWs) bands (ev): -85.4733 -85.4714 -46.0526 -46.0495 -46.0478 -46.0384 -46.0360 -46.0329 -39.3878 -15.8024 -15.7913 -15.7893 -7.0800 -7.0754 -7.0749 -7.0676 -7.0664 7.0687 11.6607 13.1738 13.5466 14.3988 14.5576 14.7256 15.1999 15.4553 15.5756 15.6018 15.9270 16.7610 17.4913 17.9380 18.6421 19.6721 19.8270 20.1002 22.1154 k =-0.6008 0.4807 0.2403 ( 3472 PWs) bands (ev): -85.4729 -85.4718 -46.0522 -46.0500 -46.0477 -46.0379 -46.0362 -46.0336 -39.3872 -15.8044 -15.7931 -15.7899 -7.0793 -7.0756 -7.0744 -7.0674 -7.0654 7.4768 11.3592 12.7422 13.5025 14.4335 14.6952 14.8514 15.1270 15.3748 15.4885 15.5217 15.8527 16.9226 17.2933 18.1893 18.7470 19.1774 19.8266 19.8821 21.7768 k =-0.5407 0.4206 0.1802 ( 3466 PWs) bands (ev): -85.4725 -85.4722 -46.0520 -46.0508 -46.0456 -46.0401 -46.0349 -46.0344 -39.3870 -15.8052 -15.7945 -15.7900 -7.0784 -7.0762 -7.0743 -7.0673 -7.0648 7.7332 11.1509 12.5299 13.4377 14.4407 14.7568 14.9040 15.2361 15.3698 15.4048 15.4606 15.7358 17.0458 17.1816 18.3681 18.7605 19.0278 19.7431 19.8290 21.5473 k =-0.4807 0.3605 0.1202 ( 3456 PWs) bands (ev): -85.4726 -85.4721 -46.0529 -46.0493 -46.0432 -46.0424 -46.0367 -46.0331 -39.3870 -15.8046 -15.7948 -15.7897 -7.0777 -7.0767 -7.0745 -7.0672 -7.0647 7.6788 11.2326 12.5282 13.3545 14.4217 14.7926 14.9243 15.2158 15.3326 15.4321 15.4914 15.7169 16.9458 17.3357 18.5782 18.6389 19.0286 19.7028 20.0199 21.4904 k =-0.4206 0.3004 0.0601 ( 3464 PWs) bands (ev): -85.4730 -85.4717 -46.0533 -46.0472 -46.0448 -46.0408 -46.0388 -46.0325 -39.3874 -15.8031 -15.7938 -15.7892 -7.0783 -7.0763 -7.0750 -7.0673 -7.0652 7.3531 11.5467 12.7545 13.2776 14.3908 14.8036 14.9182 15.0249 15.3320 15.5384 15.5901 15.7731 16.8272 17.5639 18.4157 18.7409 19.2851 19.8215 20.1866 21.6595 k =-0.3605 0.2403-0.0000 ( 3472 PWs) bands (ev): -85.4733 -85.4714 -46.0529 -46.0470 -46.0447 -46.0413 -46.0385 -46.0326 -39.3880 -15.8010 -15.7917 -15.7885 -7.0789 -7.0761 -7.0757 -7.0676 -7.0660 6.9332 11.8758 13.1905 13.2399 14.3478 14.6981 14.8047 15.0460 15.4380 15.6374 15.6510 15.8302 16.7455 17.8174 18.1294 18.7416 19.8020 20.0884 20.2534 21.9832 k = 0.0000-0.1202-0.4807 ( 3463 PWs) bands (ev): -85.4732 -85.4715 -46.0530 -46.0514 -46.0508 -46.0357 -46.0340 -46.0325 -39.3874 -15.8038 -15.7912 -15.7902 -7.0814 -7.0744 -7.0740 -7.0685 -7.0667 7.2239 11.4796 13.3892 13.7865 14.3857 14.4411 14.6080 15.2951 15.3762 15.5948 15.7188 15.9794 16.6445 17.2635 17.5730 18.4545 19.6516 19.6633 19.7665 21.5415 k =-0.6609 0.5407 0.1802 ( 3457 PWs) bands (ev): -85.4730 -85.4717 -46.0534 -46.0526 -46.0500 -46.0355 -46.0337 -46.0325 -39.3870 -15.8048 -15.7933 -15.7907 -7.0809 -7.0746 -7.0736 -7.0687 -7.0658 7.5606 11.3729 12.8789 13.7198 14.3718 14.6315 14.7158 15.1600 15.2919 15.5320 15.6929 15.9309 16.7730 17.1067 17.7747 18.5444 19.2044 19.5019 19.6210 21.6631 k =-0.6008 0.4807 0.1202 ( 3465 PWs) bands (ev): -85.4727 -85.4720 -46.0543 -46.0524 -46.0481 -46.0375 -46.0332 -46.0324 -39.3867 -15.8042 -15.7960 -15.7908 -7.0798 -7.0753 -7.0735 -7.0687 -7.0651 7.8044 11.3961 12.3843 13.6296 14.3137 14.7164 14.8721 15.1661 15.2807 15.4857 15.6098 15.8210 16.9369 16.9947 17.9578 18.7452 18.9886 19.3464 19.4713 21.7943 k =-0.5407 0.4206 0.0601 ( 3461 PWs) bands (ev): -85.4724 -85.4724 -46.0547 -46.0513 -46.0458 -46.0398 -46.0346 -46.0317 -39.3867 -15.8023 -15.7984 -15.7905 -7.0784 -7.0763 -7.0737 -7.0684 -7.0647 7.8464 11.5467 12.0803 13.4961 14.2993 14.7443 14.9738 15.2358 15.3387 15.4101 15.5797 15.7019 16.8813 17.1594 18.1753 18.7153 19.0711 19.3199 19.5095 21.7994 k =-0.4807 0.3605 0.0000 ( 3478 PWs) bands (ev): -85.4727 -85.4720 -46.0544 -46.0495 -46.0434 -46.0423 -46.0365 -46.0317 -39.3870 -15.8022 -15.7974 -15.7899 -7.0774 -7.0772 -7.0743 -7.0679 -7.0647 7.6666 11.5682 12.2693 13.3584 14.3334 14.7867 15.0250 15.1188 15.3176 15.4408 15.6549 15.6590 16.8301 17.3724 18.5137 18.5687 19.0817 19.4000 19.9389 21.7099 k =-0.7210 0.6008 0.1202 ( 3439 PWs) bands (ev): -85.4730 -85.4717 -46.0550 -46.0533 -46.0518 -46.0337 -46.0321 -46.0319 -39.3867 -15.8066 -15.7923 -15.7913 -7.0822 -7.0736 -7.0730 -7.0698 -7.0660 7.6830 11.2437 13.1298 13.9296 14.3476 14.4811 14.6776 15.1166 15.1645 15.6773 15.8308 15.9808 16.6529 16.9514 17.5136 18.3172 19.1645 19.2811 19.5336 21.1335 k =-0.6609 0.5407 0.0601 ( 3445 PWs) bands (ev): -85.4728 -85.4719 -46.0559 -46.0533 -46.0502 -46.0352 -46.0323 -46.0310 -39.3865 -15.8058 -15.7945 -15.7915 -7.0813 -7.0741 -7.0728 -7.0699 -7.0654 7.8569 11.3269 12.6720 13.7913 14.2706 14.7062 14.7295 15.1021 15.1635 15.5818 15.7830 15.8968 16.7900 16.8868 17.6695 18.5151 18.9407 19.1593 19.4084 21.5193 k =-0.6008 0.4807 0.0000 ( 3459 PWs) bands (ev): -85.4726 -85.4721 -46.0558 -46.0526 -46.0482 -46.0373 -46.0331 -46.0310 -39.3865 -15.8035 -15.7976 -15.7912 -7.0800 -7.0751 -7.0731 -7.0694 -7.0649 7.9147 11.5596 12.1554 13.6586 14.2356 14.7201 14.8960 15.1792 15.2364 15.4950 15.7027 15.7549 16.8612 16.9700 17.8641 18.8103 18.9252 19.1432 19.2684 21.8243 k = 0.0000-0.1202 0.7210 ( 3452 PWs) bands (ev): -85.4729 -85.4718 -46.0565 -46.0535 -46.0519 -46.0336 -46.0320 -46.0305 -39.3865 -15.8076 -15.7927 -15.7918 -7.0824 -7.0733 -7.0726 -7.0705 -7.0657 7.8612 11.1949 13.0314 13.9253 14.3015 14.5431 14.7215 15.0344 15.0695 15.7363 15.8837 15.9659 16.6585 16.8596 17.4865 18.2695 18.9820 19.0965 19.4537 21.0450 k =-0.7210 0.4807 0.2403 ( 3470 PWs) bands (ev): -85.4730 -85.4717 -46.0536 -46.0502 -46.0475 -46.0380 -46.0361 -46.0322 -39.3872 -15.8033 -15.7938 -15.7900 -7.0796 -7.0756 -7.0742 -7.0680 -7.0656 7.4239 11.5194 12.8120 13.4457 14.3899 14.7208 14.8217 15.0727 15.3620 15.5132 15.6632 15.8391 16.7705 17.3567 18.0775 18.6612 19.2721 19.6205 19.8049 22.1972 k =-0.6609 0.4206 0.1802 ( 3458 PWs) bands (ev): -85.4727 -85.4720 -46.0540 -46.0520 -46.0452 -46.0403 -46.0341 -46.0321 -39.3869 -15.8033 -15.7962 -15.7907 -7.0787 -7.0763 -7.0737 -7.0683 -7.0649 7.7254 11.4624 12.3894 13.4517 14.3541 14.8024 14.8729 15.1136 15.3479 15.4396 15.6182 15.7746 16.8525 17.1586 18.2803 18.6441 18.9610 19.4150 19.6281 22.2521 k =-0.6008 0.3605 0.1202 ( 3460 PWs) bands (ev): -85.4724 -85.4724 -46.0539 -46.0528 -46.0428 -46.0427 -46.0328 -46.0328 -39.3867 -15.8030 -15.7973 -15.7909 -7.0777 -7.0772 -7.0735 -7.0684 -7.0647 7.8483 11.4520 12.2114 13.4638 14.3359 14.8025 14.8732 15.2189 15.3386 15.4179 15.5515 15.7513 16.9473 17.0264 18.3997 18.4999 19.0174 19.3983 19.4206 22.2587 k =-0.7210 0.4807 0.1202 ( 3441 PWs) bands (ev): -85.4728 -85.4719 -46.0547 -46.0537 -46.0479 -46.0376 -46.0322 -46.0318 -39.3867 -15.8043 -15.7953 -15.7916 -7.0802 -7.0752 -7.0730 -7.0693 -7.0652 7.7939 11.4305 12.5389 13.5751 14.3412 14.7614 14.7719 15.1047 15.2685 15.4651 15.7513 15.8377 16.7885 16.9827 17.9463 18.6076 18.8742 19.2831 19.4550 22.1510 k =-0.6609 0.4206 0.0601 ( 3453 PWs) bands (ev): -85.4725 -85.4722 -46.0553 -46.0539 -46.0455 -46.0400 -46.0319 -46.0314 -39.3865 -15.8024 -15.7980 -15.7919 -7.0790 -7.0763 -7.0728 -7.0694 -7.0648 7.9189 11.6308 12.1346 13.4899 14.3039 14.7736 14.8477 15.1629 15.2828 15.3984 15.7163 15.7799 16.8671 16.8916 18.1323 18.5893 18.8467 19.2098 19.2503 22.5849 k =-0.6008 0.3605-0.0000 ( 3460 PWs) bands (ev): -85.4724 -85.4723 -46.0551 -46.0533 -46.0429 -46.0426 -46.0327 -46.0314 -39.3866 -15.8010 -15.7994 -15.7915 -7.0776 -7.0776 -7.0731 -7.0691 -7.0647 7.8918 11.7269 11.9898 13.4547 14.3019 14.7932 14.8802 15.1726 15.3537 15.3616 15.7063 15.7087 16.8438 16.9982 18.3619 18.4364 18.9456 19.2398 19.3066 22.6283 k = 0.0000-0.2403 0.7210 ( 3442 PWs) bands (ev): -85.4727 -85.4720 -46.0560 -46.0540 -46.0480 -46.0374 -46.0317 -46.0308 -39.3865 -15.8044 -15.7958 -15.7922 -7.0804 -7.0751 -7.0726 -7.0699 -7.0650 7.9262 11.4647 12.4418 13.5709 14.3122 14.7398 14.7883 15.1187 15.1987 15.4674 15.8062 15.8351 16.7933 16.8593 17.8794 18.6067 18.7417 19.1645 19.2890 22.1449 k =-0.0000-0.3605 0.7210 ( 3448 PWs) bands (ev): -85.4724 -85.4724 -46.0556 -46.0544 -46.0427 -46.0427 -46.0313 -46.0313 -39.3865 -15.8001 -15.8001 -15.7925 -7.0777 -7.0777 -7.0726 -7.0697 -7.0646 7.9600 11.8930 11.8930 13.4068 14.3187 14.8058 14.8058 15.1734 15.3148 15.3148 15.7581 15.7751 16.8450 16.8450 18.3520 18.3520 18.8286 19.1258 19.1977 23.1665 the Fermi energy is 17.6404 ev ! total energy = -1018.67451332 Ry estimated scf accuracy < 8.8E-12 Ry smearing contrib. (-TS) = 0.00143766 Ry internal energy E=F+TS = -1018.67595098 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -541.59425628 Ry hartree contribution = 316.48515348 Ry xc contribution = -146.32499407 Ry ewald contribution = -647.24185411 Ry convergence has been achieved in 35 iterations negative rho (up, down): 6.759E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.759E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -1.21 -0.00000825 -0.00000000 -0.00000000 -1.21 -0.00 -0.00 0.00000000 -0.00000825 -0.00000000 0.00 -1.21 -0.00 -0.00000000 -0.00000000 -0.00000825 -0.00 -0.00 -1.21 Energy error = 3.9E-03 Gradient error = 4.6E-30 Cell gradient error = 8.3E-06 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -1018.6706548750 Ry enthalpy new = -1018.6745133207 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0009248917 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 330.21831 a.u.^3 ( 48.93330 Ang^3 ) density = 8.07286 g/cm^3 CELL_PARAMETERS (angstrom) -2.903074518 -2.903074518 0.000000000 -2.903074518 0.000000000 -2.903074518 -0.000000000 -2.903074518 -2.903074518 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 Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 negative rho (up, down): 6.750E-04 0.000E+00 extrapolated charge 61.95648, renormalised to 62.00000 total cpu time spent up to now is 726.5 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 negative rho (up, down): 7.358E-04 0.000E+00 total cpu time spent up to now is 737.2 secs total energy = -1018.66676303 Ry estimated scf accuracy < 0.00809888 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.7 negative rho (up, down): 6.404E-04 0.000E+00 total cpu time spent up to now is 748.2 secs total energy = -1018.63826891 Ry estimated scf accuracy < 0.60168278 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.7 negative rho (up, down): 6.695E-04 0.000E+00 total cpu time spent up to now is 759.2 secs total energy = -1018.67447645 Ry estimated scf accuracy < 0.00599438 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.67E-06, avg # of iterations = 1.5 negative rho (up, down): 6.733E-04 0.000E+00 total cpu time spent up to now is 765.6 secs total energy = -1018.67457959 Ry estimated scf accuracy < 0.00264029 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 1.0 negative rho (up, down): 6.754E-04 0.000E+00 total cpu time spent up to now is 771.6 secs total energy = -1018.67456626 Ry estimated scf accuracy < 0.00123859 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 1.0 negative rho (up, down): 6.761E-04 0.000E+00 total cpu time spent up to now is 777.7 secs total energy = -1018.67453064 Ry estimated scf accuracy < 0.00070829 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.0 negative rho (up, down): 6.762E-04 0.000E+00 total cpu time spent up to now is 783.8 secs total energy = -1018.67453744 Ry estimated scf accuracy < 0.00029288 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 1.0 negative rho (up, down): 6.756E-04 0.000E+00 total cpu time spent up to now is 790.2 secs total energy = -1018.67453041 Ry estimated scf accuracy < 0.00027055 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.0 negative rho (up, down): 6.756E-04 0.000E+00 total cpu time spent up to now is 796.7 secs total energy = -1018.67451305 Ry estimated scf accuracy < 0.00018568 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 1.0 negative rho (up, down): 6.768E-04 0.000E+00 total cpu time spent up to now is 803.0 secs total energy = -1018.67451051 Ry estimated scf accuracy < 0.00003976 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.41E-08, avg # of iterations = 2.0 negative rho (up, down): 6.763E-04 0.000E+00 total cpu time spent up to now is 810.1 secs total energy = -1018.67451403 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 4.2 negative rho (up, down): 6.764E-04 0.000E+00 total cpu time spent up to now is 819.7 secs total energy = -1018.67451414 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 1.1 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 826.3 secs total energy = -1018.67451413 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.9 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 833.3 secs total energy = -1018.67451413 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 839.3 secs total energy = -1018.67451413 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 1.0 negative rho (up, down): 6.770E-04 0.000E+00 total cpu time spent up to now is 845.3 secs total energy = -1018.67451411 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.0 negative rho (up, down): 6.769E-04 0.000E+00 total cpu time spent up to now is 853.6 secs total energy = -1018.67451412 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-12, avg # of iterations = 2.3 negative rho (up, down): 6.769E-04 0.000E+00 total cpu time spent up to now is 862.1 secs total energy = -1018.67451412 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-12, avg # of iterations = 2.2 negative rho (up, down): 6.769E-04 0.000E+00 total cpu time spent up to now is 870.4 secs End of self-consistent calculation k =-0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -85.4598 -85.4559 -46.0368 -46.0368 -46.0368 -46.0195 -46.0195 -46.0195 -39.3732 -15.7691 -15.7691 -15.7691 -7.0628 -7.0628 -7.0628 -7.0547 -7.0547 5.6167 13.5561 13.5561 13.5561 13.8983 13.8983 15.4941 15.4941 15.4941 16.5570 16.5570 16.7744 16.7744 16.7744 18.9829 18.9829 20.1268 20.3672 20.3672 20.3672 k = 0.0601-0.0601-0.0601 ( 3473 PWs) bands (ev): -85.4597 -85.4560 -46.0365 -46.0365 -46.0365 -46.0199 -46.0198 -46.0198 -39.3729 -15.7706 -15.7693 -15.7693 -7.0628 -7.0626 -7.0626 -7.0543 -7.0543 5.7047 13.4417 13.4747 13.4747 14.0192 14.0192 15.4665 15.4665 15.4961 16.3622 16.3622 16.4665 16.9610 16.9610 18.8842 18.8842 19.6023 20.5542 20.5542 21.2825 k = 0.1202-0.1202-0.1202 ( 3482 PWs) bands (ev): -85.4596 -85.4562 -46.0357 -46.0356 -46.0356 -46.0210 -46.0207 -46.0207 -39.3724 -15.7749 -15.7697 -15.7697 -7.0628 -7.0621 -7.0621 -7.0533 -7.0533 5.9619 13.0912 13.3585 13.3585 14.2440 14.2440 15.3793 15.3895 15.3895 15.9314 16.1070 16.1070 17.1853 17.1853 18.7263 18.7263 19.4126 20.9694 20.9694 21.8871 k = 0.1803-0.1803-0.1803 ( 3461 PWs) bands (ev): -85.4592 -85.4565 -46.0345 -46.0343 -46.0343 -46.0226 -46.0221 -46.0221 -39.3716 -15.7806 -15.7704 -15.7704 -7.0628 -7.0614 -7.0614 -7.0519 -7.0519 6.3656 12.4754 13.2759 13.2759 14.4768 14.4768 15.0019 15.2852 15.2852 15.7718 15.8791 15.8791 17.3368 17.3368 18.6740 18.6740 19.3949 21.0956 21.4239 21.4239 k = 0.2404-0.2404-0.2404 ( 3464 PWs) bands (ev): -85.4588 -85.4569 -46.0330 -46.0325 -46.0325 -46.0246 -46.0239 -46.0239 -39.3708 -15.7863 -15.7710 -15.7710 -7.0627 -7.0607 -7.0607 -7.0504 -7.0504 6.8670 11.6775 13.2301 13.2301 14.6745 14.6745 14.8074 15.1894 15.1894 15.6891 15.6891 15.7116 17.3962 17.3962 18.7750 18.7750 19.3547 20.2437 21.8003 21.8003 k = 0.3005-0.3005-0.3005 ( 3474 PWs) bands (ev): -85.4584 -85.4574 -46.0311 -46.0304 -46.0304 -46.0268 -46.0260 -46.0260 -39.3702 -15.7904 -15.7715 -15.7715 -7.0627 -7.0602 -7.0602 -7.0494 -7.0494 7.3550 10.9500 13.2104 13.2104 14.8066 14.8066 14.8284 15.1303 15.1303 15.5529 15.5529 15.6148 17.4019 17.4019 18.9479 18.9479 19.1671 19.8134 22.0150 22.0150 k =-0.3606 0.3606 0.3606 ( 3444 PWs) bands (ev): -85.4579 -85.4579 -46.0295 -46.0285 -46.0283 -46.0283 -46.0281 -46.0281 -39.3700 -15.7919 -15.7717 -15.7717 -7.0626 -7.0601 -7.0601 -7.0490 -7.0490 7.5852 10.6314 13.2055 13.2055 14.8533 14.8533 14.8829 15.1120 15.1120 15.5011 15.5011 15.5479 17.3988 17.3988 19.0295 19.0362 19.0362 19.7311 21.9738 21.9738 k = 0.0000 0.0000-0.1202 ( 3483 PWs) bands (ev): -85.4597 -85.4560 -46.0369 -46.0369 -46.0354 -46.0210 -46.0194 -46.0194 -39.3729 -15.7709 -15.7695 -15.7695 -7.0631 -7.0624 -7.0624 -7.0544 -7.0540 5.7336 13.2122 13.5923 13.5923 13.9447 14.0854 15.3819 15.5099 15.5099 16.2044 16.5549 16.5974 16.5974 17.0680 18.7045 18.9351 19.6058 20.5737 20.5737 21.5263 k = 0.0601-0.0601-0.1803 ( 3480 PWs) bands (ev): -85.4596 -85.4562 -46.0368 -46.0367 -46.0338 -46.0228 -46.0196 -46.0195 -39.3724 -15.7740 -15.7699 -15.7699 -7.0633 -7.0619 -7.0618 -7.0537 -7.0532 5.9332 12.9248 13.5252 13.5493 14.0999 14.2563 15.2013 15.4987 15.5010 16.0070 16.2051 16.2245 16.7782 17.3092 18.4844 18.8400 19.5065 20.8093 20.8330 22.2670 k = 0.1202-0.1202-0.2404 ( 3475 PWs) bands (ev): -85.4593 -85.4564 -46.0361 -46.0360 -46.0318 -46.0249 -46.0205 -46.0203 -39.3717 -15.7790 -15.7706 -15.7705 -7.0633 -7.0614 -7.0611 -7.0525 -7.0521 6.2860 12.5301 13.3298 13.4626 14.3341 14.4748 14.9197 15.3545 15.4400 15.7744 15.9230 15.9665 16.9693 17.5001 18.4176 18.7578 19.5087 20.8585 21.1047 22.0191 k = 0.1803-0.1803-0.3005 ( 3472 PWs) bands (ev): -85.4589 -85.4568 -46.0350 -46.0347 -46.0297 -46.0273 -46.0219 -46.0216 -39.3709 -15.7844 -15.7714 -15.7712 -7.0630 -7.0608 -7.0605 -7.0511 -7.0508 6.7532 11.9122 13.1529 13.3881 14.5461 14.6575 14.7466 15.1924 15.3548 15.6384 15.6952 15.8608 17.1282 17.5183 18.5213 18.7832 19.5161 20.3301 21.2149 21.8947 k = 0.2404-0.2404-0.3606 ( 3474 PWs) bands (ev): -85.4585 -85.4572 -46.0335 -46.0330 -46.0297 -46.0274 -46.0237 -46.0234 -39.3703 -15.7889 -15.7721 -15.7717 -7.0627 -7.0605 -7.0600 -7.0498 -7.0498 7.2503 11.2055 13.0747 13.3236 14.7014 14.7052 14.8380 15.1352 15.2716 15.5220 15.5447 15.7475 17.2493 17.4398 18.6991 18.9096 19.2961 19.9849 21.1658 21.6676 k =-0.4207 0.4207 0.3005 ( 3470 PWs) bands (ev): -85.4580 -85.4577 -46.0322 -46.0313 -46.0310 -46.0259 -46.0255 -46.0251 -39.3699 -15.7911 -15.7726 -15.7719 -7.0625 -7.0603 -7.0599 -7.0494 -7.0491 7.5872 10.7463 13.0738 13.2624 14.7566 14.7989 14.8750 15.1909 15.1929 15.4762 15.4824 15.6136 17.3432 17.3499 18.8401 19.0086 19.0322 19.9947 21.1656 21.2734 k =-0.3606 0.3606 0.2404 ( 3468 PWs) bands (ev): -85.4582 -85.4575 -46.0339 -46.0294 -46.0287 -46.0280 -46.0277 -46.0231 -39.3700 -15.7906 -15.7727 -15.7717 -7.0625 -7.0602 -7.0600 -7.0496 -7.0490 7.5108 10.8512 13.1238 13.2067 14.7089 14.8521 14.8547 15.0996 15.2695 15.4604 15.5233 15.6351 17.2459 17.4551 18.9022 18.9311 19.0583 20.0406 21.0836 21.3896 k =-0.3005 0.3005 0.1803 ( 3464 PWs) bands (ev): -85.4587 -85.4571 -46.0354 -46.0303 -46.0300 -46.0271 -46.0264 -46.0213 -39.3705 -15.7875 -15.7723 -15.7712 -7.0626 -7.0605 -7.0604 -7.0505 -7.0497 7.0905 11.4422 13.1691 13.2213 14.5978 14.7892 14.8208 15.0508 15.3440 15.5123 15.6451 15.7579 17.1380 17.5761 18.7076 18.8343 19.3889 20.1442 21.1467 21.6535 k =-0.2404 0.2404 0.1202 ( 3457 PWs) bands (ev): -85.4591 -85.4567 -46.0365 -46.0323 -46.0321 -46.0248 -46.0242 -46.0201 -39.3712 -15.7826 -15.7716 -15.7705 -7.0628 -7.0612 -7.0608 -7.0517 -7.0510 6.5891 12.1748 13.1671 13.3769 14.4410 14.6537 14.8285 15.1245 15.4296 15.6638 15.8068 15.8500 17.0053 17.6742 18.4872 18.7791 19.5482 20.6276 21.3034 21.5772 k =-0.1803 0.1803 0.0601 ( 3486 PWs) bands (ev): -85.4594 -85.4563 -46.0371 -46.0341 -46.0340 -46.0227 -46.0223 -46.0193 -39.3720 -15.7772 -15.7708 -15.7699 -7.0629 -7.0619 -7.0614 -7.0530 -7.0524 6.1536 12.7723 13.2160 13.5530 14.2292 14.4352 15.1151 15.2476 15.5032 15.8456 15.9822 16.0267 16.8472 17.5998 18.4693 18.7867 19.5178 20.8420 21.2274 21.8997 k =-0.1202 0.1202 0.0000 ( 3481 PWs) bands (ev): -85.4596 -85.4561 -46.0371 -46.0355 -46.0355 -46.0210 -46.0208 -46.0192 -39.3726 -15.7728 -15.7699 -15.7694 -7.0629 -7.0624 -7.0620 -7.0539 -7.0536 5.8487 13.1734 13.3225 13.6165 14.0499 14.2115 15.3728 15.4031 15.5178 16.0929 16.1659 16.4112 16.7219 17.3208 18.6698 18.8416 19.5066 20.6787 20.8255 21.9617 k = 0.0000 0.0000-0.2404 ( 3479 PWs) bands (ev): -85.4595 -85.4563 -46.0373 -46.0373 -46.0316 -46.0252 -46.0190 -46.0190 -39.3721 -15.7755 -15.7704 -15.7704 -7.0640 -7.0612 -7.0612 -7.0536 -7.0528 6.0702 12.6032 13.6971 13.6971 14.0772 14.3060 14.9483 15.5587 15.5587 15.9868 16.2017 16.2017 16.5493 17.2860 18.1402 18.7983 19.5468 20.8187 20.8187 22.7515 k = 0.0601-0.0601-0.3005 ( 3483 PWs) bands (ev): -85.4593 -85.4565 -46.0373 -46.0372 -46.0291 -46.0279 -46.0192 -46.0191 -39.3715 -15.7792 -15.7712 -15.7711 -7.0643 -7.0606 -7.0605 -7.0528 -7.0522 6.3598 12.2752 13.6307 13.6898 14.2475 14.4510 14.6657 15.5310 15.5657 15.8066 15.9111 16.0050 16.6614 17.4460 17.9780 18.7092 19.5924 20.6471 20.7849 22.7166 k = 0.1202-0.1202-0.3606 ( 3486 PWs) bands (ev): -85.4590 -85.4567 -46.0367 -46.0365 -46.0306 -46.0266 -46.0200 -46.0199 -39.3708 -15.7835 -15.7724 -15.7718 -7.0642 -7.0601 -7.0599 -7.0516 -7.0515 6.7692 11.9094 13.3013 13.6212 14.4593 14.4871 14.6617 15.3301 15.5202 15.6111 15.6537 15.9692 16.8452 17.4825 18.0787 18.6882 19.6806 20.1190 20.6488 22.2665 k = 0.1803-0.1803-0.4207 ( 3476 PWs) bands (ev): -85.4586 -85.4571 -46.0357 -46.0353 -46.0330 -46.0242 -46.0214 -46.0212 -39.3702 -15.7871 -15.7738 -15.7722 -7.0636 -7.0600 -7.0594 -7.0509 -7.0503 7.2310 11.4518 12.9519 13.5332 14.5162 14.6210 14.8177 15.1969 15.4223 15.5067 15.5111 15.8948 17.0360 17.3657 18.2878 18.7865 19.4149 19.8960 20.4600 21.7219 k =-0.4808 0.4808 0.2404 ( 3473 PWs) bands (ev): -85.4582 -85.4575 -46.0354 -46.0339 -46.0335 -46.0232 -46.0229 -46.0221 -39.3698 -15.7893 -15.7749 -15.7724 -7.0629 -7.0602 -7.0592 -7.0506 -7.0493 7.6049 11.0356 12.7874 13.4266 14.5700 14.7223 14.9061 15.2298 15.3393 15.4353 15.4618 15.7538 17.2163 17.2242 18.4607 18.9266 19.0595 19.9607 20.3718 21.2318 k =-0.4207 0.4207 0.1803 ( 3455 PWs) bands (ev): -85.4580 -85.4577 -46.0368 -46.0321 -46.0314 -46.0253 -46.0250 -46.0203 -39.3697 -15.7894 -15.7756 -15.7722 -7.0622 -7.0605 -7.0594 -7.0506 -7.0490 7.6723 10.9744 12.7776 13.3110 14.5508 14.7886 14.9348 15.2296 15.3501 15.4362 15.4574 15.6742 17.0841 17.3965 18.6375 18.9017 18.9706 20.0275 20.5793 20.8722 k =-0.3606 0.3606 0.1202 ( 3461 PWs) bands (ev): -85.4584 -85.4573 -46.0378 -46.0298 -46.0291 -46.0276 -46.0273 -46.0191 -39.3700 -15.7875 -15.7754 -15.7717 -7.0621 -7.0607 -7.0599 -7.0510 -7.0492 7.3789 11.3513 12.8991 13.2091 14.4785 14.8545 14.8972 15.0709 15.3500 15.4940 15.5672 15.7521 16.9473 17.6017 18.6789 18.7887 19.1966 20.1442 20.6589 21.0158 k =-0.3005 0.3005 0.0601 ( 3472 PWs) bands (ev): -85.4588 -85.4569 -46.0382 -46.0300 -46.0297 -46.0274 -46.0266 -46.0185 -39.3706 -15.7843 -15.7743 -15.7710 -7.0625 -7.0606 -7.0606 -7.0516 -7.0500 6.9267 11.8977 13.1468 13.1847 14.3828 14.7961 14.8477 14.9804 15.4386 15.5941 15.7092 15.8073 16.8197 17.8493 18.3654 18.7983 19.7156 20.2686 20.7129 21.3830 k =-0.2404 0.2404 0.0000 ( 3475 PWs) bands (ev): -85.4592 -85.4566 -46.0379 -46.0322 -46.0320 -46.0250 -46.0243 -46.0186 -39.3713 -15.7805 -15.7725 -15.7703 -7.0629 -7.0613 -7.0608 -7.0524 -7.0512 6.4893 12.3739 13.1451 13.5278 14.2704 14.6461 14.8343 15.0999 15.5294 15.7764 15.8261 15.8510 16.7379 17.9777 18.1724 18.7988 19.7608 20.5296 21.3287 21.4387 k = 0.0000 0.0000-0.3606 ( 3479 PWs) bands (ev): -85.4592 -85.4566 -46.0378 -46.0378 -46.0309 -46.0264 -46.0186 -46.0186 -39.3711 -15.7815 -15.7718 -15.7718 -7.0652 -7.0597 -7.0597 -7.0525 -7.0523 6.5784 11.9700 13.8578 13.8578 14.2741 14.3582 14.4621 15.6400 15.6400 15.7777 15.7777 15.9627 16.5416 17.3736 17.6302 18.5940 19.6044 20.4866 20.4866 22.1108 k = 0.0601-0.0601-0.4207 ( 3479 PWs) bands (ev): -85.4589 -85.4568 -46.0378 -46.0378 -46.0338 -46.0237 -46.0187 -46.0187 -39.3705 -15.7845 -15.7728 -15.7724 -7.0655 -7.0591 -7.0590 -7.0524 -7.0517 6.9131 11.6976 13.6397 13.8760 14.2615 14.4328 14.5472 15.4911 15.5506 15.6257 15.6682 16.0048 16.6230 17.3926 17.5630 18.5194 19.6606 20.0296 20.1949 21.7599 k = 0.1202-0.1202-0.4808 ( 3468 PWs) bands (ev): -85.4587 -85.4571 -46.0373 -46.0371 -46.0361 -46.0214 -46.0195 -46.0194 -39.3699 -15.7869 -15.7747 -15.7729 -7.0651 -7.0589 -7.0586 -7.0523 -7.0506 7.3067 11.4716 13.0927 13.8051 14.3538 14.5873 14.6819 15.2762 15.3806 15.5566 15.6280 15.9921 16.8099 17.2404 17.7890 18.5771 19.4760 19.7159 19.9187 21.6254 k =-0.5409 0.5409 0.1803 ( 3454 PWs) bands (ev): -85.4583 -85.4574 -46.0382 -46.0360 -46.0358 -46.0209 -46.0207 -46.0195 -39.3695 -15.7879 -15.7770 -15.7730 -7.0642 -7.0593 -7.0584 -7.0522 -7.0497 7.6552 11.3041 12.6187 13.6755 14.3944 14.6798 14.8557 15.2152 15.3124 15.5194 15.5412 15.8785 17.0301 17.0957 17.9824 18.7763 19.1190 19.6726 19.7199 21.5020 k =-0.4808 0.4808 0.1202 ( 3454 PWs) bands (ev): -85.4579 -85.4578 -46.0393 -46.0344 -46.0339 -46.0228 -46.0226 -46.0182 -39.3694 -15.7872 -15.7790 -15.7728 -7.0630 -7.0600 -7.0586 -7.0520 -7.0491 7.8046 11.2819 12.3576 13.5081 14.3823 14.7308 14.9937 15.2802 15.3470 15.4143 15.5297 15.7260 16.9736 17.2499 18.1777 18.8885 19.0208 19.5619 19.8209 21.3476 k =-0.4207 0.4207 0.0601 ( 3469 PWs) bands (ev): -85.4581 -85.4576 -46.0397 -46.0324 -46.0317 -46.0250 -46.0248 -46.0176 -39.3696 -15.7860 -15.7795 -15.7723 -7.0619 -7.0609 -7.0592 -7.0518 -7.0489 7.6627 11.4614 12.3647 13.3404 14.3691 14.7808 15.0738 15.2424 15.2426 15.4599 15.5764 15.6999 16.8774 17.4758 18.4883 18.7422 19.0942 19.5316 20.3113 21.1401 k =-0.3606 0.3606 0.0000 ( 3463 PWs) bands (ev): -85.4585 -85.4572 -46.0393 -46.0300 -46.0292 -46.0275 -46.0272 -46.0177 -39.3700 -15.7852 -15.7774 -15.7717 -7.0619 -7.0610 -7.0599 -7.0517 -7.0493 7.3195 11.6828 12.7075 13.2103 14.3689 14.8585 14.9534 15.0543 15.2768 15.5888 15.6635 15.7125 16.8126 17.7087 18.5161 18.7532 19.4095 19.7365 20.8541 20.9030 k = 0.0000 0.0000-0.4808 ( 3463 PWs) bands (ev): -85.4588 -85.4569 -46.0384 -46.0384 -46.0366 -46.0212 -46.0181 -46.0181 -39.3700 -15.7868 -15.7731 -15.7731 -7.0664 -7.0583 -7.0583 -7.0531 -7.0514 7.1601 11.4692 13.8463 14.0498 14.0498 14.4609 14.4945 15.3969 15.3969 15.7698 15.7698 15.9925 16.5339 17.2062 17.3860 18.3644 19.6317 19.8344 19.8344 21.1904 k = 0.0601-0.0601-0.5409 ( 3452 PWs) bands (ev): -85.4587 -85.4571 -46.0389 -46.0383 -46.0383 -46.0191 -46.0183 -46.0183 -39.3696 -15.7886 -15.7743 -15.7736 -7.0665 -7.0579 -7.0578 -7.0536 -7.0507 7.4601 11.3206 13.4012 14.0712 14.2295 14.4708 14.6099 15.2441 15.2523 15.7289 15.7854 16.0269 16.6180 17.0712 17.4653 18.3336 19.4507 19.5412 19.6184 21.0960 k =-0.6010 0.6010 0.1202 ( 3448 PWs) bands (ev): -85.4584 -85.4573 -46.0404 -46.0376 -46.0375 -46.0191 -46.0191 -46.0176 -39.3692 -15.7889 -15.7766 -15.7737 -7.0658 -7.0581 -7.0577 -7.0537 -7.0500 7.7340 11.3038 12.8287 13.9637 14.2379 14.6833 14.6870 15.1787 15.1903 15.6425 15.7140 15.9644 16.8234 16.9726 17.6171 18.5153 19.1547 19.3031 19.5354 21.3098 k =-0.5409 0.5409 0.0601 ( 3456 PWs) bands (ev): -85.4581 -85.4576 -46.0410 -46.0364 -46.0360 -46.0206 -46.0205 -46.0168 -39.3691 -15.7871 -15.7798 -15.7735 -7.0646 -7.0588 -7.0579 -7.0534 -7.0494 7.8865 11.4680 12.2601 13.7660 14.2285 14.7101 14.9170 15.2180 15.2315 15.5860 15.6190 15.7972 16.9042 17.0551 17.7835 18.8688 19.0756 19.1762 19.3748 21.4941 k =-0.4808 0.4808 0.0000 ( 3468 PWs) bands (ev): -85.4579 -85.4579 -46.0408 -46.0346 -46.0341 -46.0226 -46.0224 -46.0168 -39.3692 -15.7838 -15.7831 -15.7730 -7.0631 -7.0599 -7.0584 -7.0527 -7.0490 7.8567 11.7697 11.8486 13.5392 14.2768 14.7323 15.0566 15.2788 15.3374 15.4232 15.6222 15.6591 16.8719 17.2766 18.0581 18.8612 19.1981 19.2032 19.6252 21.4478 k = 0.0000 0.0000-0.6010 ( 3463 PWs) bands (ev): -85.4586 -85.4571 -46.0408 -46.0388 -46.0388 -46.0178 -46.0178 -46.0173 -39.3693 -15.7904 -15.7741 -15.7741 -7.0672 -7.0573 -7.0573 -7.0545 -7.0506 7.6479 11.1902 13.5115 14.2302 14.2302 14.2674 14.6764 15.1254 15.1254 15.8936 15.8936 16.0257 16.5283 16.9477 17.3717 18.1746 19.2903 19.2903 19.5729 20.7593 k =-0.6611 0.6611 0.0601 ( 3452 PWs) bands (ev): -85.4585 -85.4572 -46.0418 -46.0386 -46.0386 -46.0180 -46.0180 -46.0164 -39.3691 -15.7908 -15.7751 -15.7742 -7.0671 -7.0572 -7.0571 -7.0548 -7.0502 7.8101 11.1747 13.2083 14.1312 14.2123 14.4703 14.7220 15.0680 15.0695 15.8450 15.8715 16.0157 16.6269 16.8945 17.4286 18.2232 19.1162 19.1253 19.5174 20.8717 k =-0.6010 0.6010 0.0000 ( 3448 PWs) bands (ev): -85.4583 -85.4574 -46.0419 -46.0378 -46.0376 -46.0190 -46.0189 -46.0162 -39.3690 -15.7894 -15.7774 -15.7740 -7.0661 -7.0578 -7.0573 -7.0544 -7.0498 7.8947 11.3001 12.7045 14.0292 14.1275 14.7191 14.7325 15.1155 15.1197 15.7265 15.7481 15.9131 16.8377 16.8773 17.5602 18.5286 19.0309 19.0632 19.4235 21.2483 k = 0.0000 0.0000 0.7212 ( 3490 PWs) bands (ev): -85.4585 -85.4572 -46.0423 -46.0389 -46.0389 -46.0177 -46.0177 -46.0159 -39.3690 -15.7917 -15.7744 -15.7744 -7.0676 -7.0569 -7.0569 -7.0552 -7.0503 7.8421 11.1152 13.3959 14.1289 14.3157 14.3157 14.7485 15.0130 15.0130 15.9516 15.9516 16.0395 16.5263 16.8739 17.3630 18.0993 19.0790 19.0790 19.5250 20.6643 k = 0.0000-0.1202-0.2404 ( 3479 PWs) bands (ev): -85.4594 -85.4563 -46.0375 -46.0359 -46.0317 -46.0251 -46.0205 -46.0189 -39.3719 -15.7772 -15.7710 -15.7702 -7.0636 -7.0614 -7.0611 -7.0531 -7.0524 6.1791 12.5950 13.4035 13.6689 14.1749 14.4258 14.9346 15.3962 15.5493 15.8794 16.0076 16.0423 16.6895 17.5652 18.2534 18.7837 19.5744 20.7572 20.9803 22.5396 k = 0.0601-0.1803-0.3005 ( 3470 PWs) bands (ev): -85.4591 -85.4566 -46.0376 -46.0345 -46.0294 -46.0276 -46.0220 -46.0189 -39.3712 -15.7815 -15.7723 -15.7708 -7.0635 -7.0608 -7.0606 -7.0522 -7.0513 6.5617 12.2006 13.2709 13.5190 14.3381 14.6286 14.7140 15.2174 15.5317 15.6864 15.7811 15.9206 16.7936 17.7410 18.1880 18.7562 19.6915 20.4834 20.8343 22.1748 k = 0.1202-0.2404-0.3606 ( 3466 PWs) bands (ev): -85.4587 -85.4570 -46.0371 -46.0328 -46.0301 -46.0270 -46.0239 -46.0196 -39.3705 -15.7858 -15.7734 -15.7714 -7.0631 -7.0605 -7.0600 -7.0512 -7.0501 7.0288 11.6720 13.0687 13.3626 14.4781 14.6992 14.8203 15.0939 15.4700 15.4906 15.6334 15.8591 16.9458 17.6117 18.4126 18.7910 19.5598 20.1251 20.6123 21.8197 k =-0.5409 0.4207 0.3005 ( 3463 PWs) bands (ev): -85.4583 -85.4574 -46.0361 -46.0325 -46.0307 -46.0261 -46.0247 -46.0208 -39.3699 -15.7890 -15.7742 -15.7720 -7.0626 -7.0605 -7.0596 -7.0505 -7.0493 7.4693 11.1189 12.9155 13.3189 14.5706 14.7847 14.8832 15.1336 15.3907 15.4141 15.5120 15.7503 17.0939 17.4405 18.6356 18.8673 19.1341 20.1318 20.4654 21.3742 k =-0.4808 0.3606 0.2404 ( 3456 PWs) bands (ev): -85.4579 -85.4579 -46.0349 -46.0341 -46.0285 -46.0283 -46.0226 -46.0225 -39.3698 -15.7901 -15.7745 -15.7722 -7.0623 -7.0606 -7.0594 -7.0502 -7.0490 7.6691 10.8660 12.8710 13.3093 14.6131 14.8125 14.8798 15.2420 15.3120 15.4335 15.4570 15.6586 17.1907 17.3345 18.7706 18.7830 19.0478 20.1329 20.4595 21.1331 k = 0.0000-0.1202-0.3606 ( 3479 PWs) bands (ev): -85.4591 -85.4567 -46.0380 -46.0364 -46.0307 -46.0265 -46.0200 -46.0185 -39.3709 -15.7823 -15.7725 -15.7716 -7.0646 -7.0599 -7.0598 -7.0522 -7.0517 6.6752 11.9667 13.5889 13.6457 14.3330 14.4880 14.5818 15.4101 15.6002 15.6845 15.7015 15.9710 16.6639 17.6271 17.7547 18.6454 19.6821 20.3831 20.3851 22.4298 k = 0.0601-0.1803-0.4207 ( 3469 PWs) bands (ev): -85.4588 -85.4569 -46.0382 -46.0351 -46.0334 -46.0240 -46.0215 -46.0185 -39.3703 -15.7853 -15.7742 -15.7722 -7.0644 -7.0597 -7.0592 -7.0519 -7.0507 7.0805 11.6728 13.1864 13.5591 14.4117 14.5707 14.7391 15.2136 15.4693 15.5898 15.6161 15.9415 16.7765 17.5077 17.9545 18.6589 19.6905 19.8461 20.1187 22.1358 k =-0.6010 0.4808 0.2404 ( 3472 PWs) bands (ev): -85.4584 -85.4573 -46.0378 -46.0356 -46.0333 -46.0234 -46.0217 -46.0191 -39.3698 -15.7874 -15.7760 -15.7727 -7.0637 -7.0599 -7.0587 -7.0517 -7.0497 7.4889 11.3715 12.7546 13.5149 14.4467 14.7083 14.8649 15.1406 15.3887 15.5026 15.5360 15.8672 16.9383 17.3094 18.2059 18.7639 19.1950 19.8455 19.9003 21.7971 k =-0.5409 0.4207 0.1803 ( 3466 PWs) bands (ev): -85.4580 -85.4577 -46.0376 -46.0364 -46.0311 -46.0256 -46.0204 -46.0199 -39.3695 -15.7881 -15.7773 -15.7729 -7.0627 -7.0606 -7.0586 -7.0516 -7.0491 7.7455 11.1633 12.5421 13.4500 14.4540 14.7699 14.9173 15.2500 15.3837 15.4189 15.4746 15.7502 17.0617 17.1975 18.3850 18.7776 19.0452 19.7615 19.8471 21.5675 k =-0.4808 0.3606 0.1202 ( 3456 PWs) bands (ev): -85.4581 -85.4576 -46.0385 -46.0349 -46.0288 -46.0280 -46.0222 -46.0187 -39.3696 -15.7875 -15.7777 -15.7726 -7.0620 -7.0611 -7.0588 -7.0515 -7.0490 7.6910 11.2450 12.5406 13.3667 14.4350 14.8058 14.9377 15.2297 15.3465 15.4460 15.5055 15.7313 16.9616 17.3518 18.5952 18.6559 19.0460 19.7209 20.0384 21.5106 k =-0.4207 0.3005 0.0601 ( 3464 PWs) bands (ev): -85.4585 -85.4572 -46.0389 -46.0328 -46.0304 -46.0264 -46.0244 -46.0181 -39.3700 -15.7860 -15.7767 -15.7720 -7.0626 -7.0607 -7.0593 -7.0516 -7.0495 7.3651 11.5590 12.7671 13.2897 14.4038 14.8168 14.9317 15.0385 15.3459 15.5525 15.6044 15.7876 16.8428 17.5801 18.4325 18.7579 19.3029 19.8397 20.2058 21.6794 k =-0.3606 0.2404-0.0000 ( 3472 PWs) bands (ev): -85.4588 -85.4569 -46.0386 -46.0326 -46.0303 -46.0268 -46.0241 -46.0181 -39.3705 -15.7839 -15.7746 -15.7713 -7.0632 -7.0604 -7.0600 -7.0519 -7.0503 6.9449 11.8881 13.2034 13.2520 14.3606 14.7113 14.8182 15.0595 15.4520 15.6517 15.6652 15.8446 16.7610 17.8338 18.1459 18.7586 19.8209 20.1069 20.2724 22.0031 k = 0.0000-0.1202-0.4808 ( 3463 PWs) bands (ev): -85.4587 -85.4570 -46.0386 -46.0370 -46.0364 -46.0213 -46.0196 -46.0180 -39.3700 -15.7867 -15.7741 -15.7731 -7.0657 -7.0587 -7.0584 -7.0528 -7.0509 7.2358 11.4915 13.4019 13.7994 14.3987 14.4542 14.6212 15.3089 15.3901 15.6091 15.7334 15.9939 16.6598 17.2799 17.5893 18.4710 19.6697 19.6823 19.7847 21.5619 k =-0.6611 0.5409 0.1803 ( 3457 PWs) bands (ev): -85.4585 -85.4572 -46.0390 -46.0382 -46.0356 -46.0211 -46.0193 -46.0180 -39.3695 -15.7877 -15.7761 -15.7736 -7.0652 -7.0589 -7.0579 -7.0530 -7.0501 7.5727 11.3850 12.8915 13.7326 14.3851 14.6446 14.7291 15.1737 15.3057 15.5462 15.7074 15.9455 16.7885 17.1228 17.7911 18.5610 19.2220 19.5198 19.6395 21.6837 k =-0.6010 0.4808 0.1202 ( 3465 PWs) bands (ev): -85.4582 -85.4575 -46.0399 -46.0380 -46.0337 -46.0230 -46.0188 -46.0179 -39.3692 -15.7871 -15.7789 -15.7737 -7.0641 -7.0596 -7.0578 -7.0530 -7.0494 7.8167 11.4085 12.3968 13.6423 14.3271 14.7295 14.8855 15.1798 15.2945 15.4999 15.6242 15.8355 16.9527 17.0105 17.9743 18.7621 19.0059 19.3641 19.4893 21.8150 k =-0.5409 0.4207 0.0601 ( 3461 PWs) bands (ev): -85.4579 -85.4579 -46.0404 -46.0369 -46.0314 -46.0253 -46.0202 -46.0172 -39.3692 -15.7853 -15.7813 -15.7734 -7.0628 -7.0606 -7.0580 -7.0527 -7.0490 7.8586 11.5592 12.0928 13.5085 14.3126 14.7573 14.9872 15.2496 15.3526 15.4242 15.5939 15.7163 16.8970 17.1753 18.1920 18.7324 19.0886 19.3376 19.5273 21.8201 k =-0.4808 0.3606 0.0000 ( 3478 PWs) bands (ev): -85.4582 -85.4575 -46.0400 -46.0351 -46.0289 -46.0278 -46.0221 -46.0172 -39.3695 -15.7851 -15.7803 -15.7728 -7.0617 -7.0615 -7.0586 -7.0522 -7.0490 7.6788 11.5806 12.2819 13.3706 14.3465 14.7999 15.0386 15.1325 15.3316 15.4548 15.6694 15.6733 16.8457 17.3885 18.5306 18.5856 19.0992 19.4177 19.9573 21.7304 k =-0.7212 0.6010 0.1202 ( 3439 PWs) bands (ev): -85.4585 -85.4572 -46.0406 -46.0390 -46.0374 -46.0192 -46.0177 -46.0175 -39.3693 -15.7896 -15.7752 -15.7742 -7.0665 -7.0579 -7.0573 -7.0542 -7.0503 7.6950 11.2559 13.1424 13.9429 14.3611 14.4943 14.6905 15.1302 15.1782 15.6918 15.8456 15.9954 16.6683 16.9673 17.5298 18.3335 19.1820 19.2988 19.5519 21.1541 k =-0.6611 0.5409 0.0601 ( 3445 PWs) bands (ev): -85.4583 -85.4574 -46.0415 -46.0389 -46.0358 -46.0208 -46.0178 -46.0166 -39.3691 -15.7888 -15.7774 -15.7744 -7.0657 -7.0585 -7.0572 -7.0542 -7.0497 7.8690 11.3392 12.6845 13.8046 14.2839 14.7192 14.7428 15.1157 15.1771 15.5962 15.7977 15.9113 16.8056 16.9026 17.6859 18.5316 18.9579 19.1768 19.4264 21.5400 k =-0.6010 0.4808 0.0000 ( 3459 PWs) bands (ev): -85.4581 -85.4576 -46.0414 -46.0383 -46.0338 -46.0229 -46.0187 -46.0165 -39.3691 -15.7864 -15.7805 -15.7741 -7.0643 -7.0594 -7.0574 -7.0537 -7.0492 7.9270 11.5720 12.1680 13.6715 14.2490 14.7331 14.9094 15.1928 15.2502 15.5092 15.7173 15.7692 16.8769 16.9857 17.8805 18.8274 18.9422 19.1607 19.2862 21.8451 k = 0.0000-0.1202 0.7212 ( 3452 PWs) bands (ev): -85.4584 -85.4573 -46.0421 -46.0391 -46.0375 -46.0191 -46.0176 -46.0161 -39.3690 -15.7905 -15.7756 -15.7747 -7.0668 -7.0576 -7.0569 -7.0548 -7.0500 7.8733 11.2072 13.0438 13.9390 14.3148 14.5563 14.7345 15.0479 15.0830 15.7510 15.8986 15.9804 16.6739 16.8753 17.5028 18.2857 18.9993 19.1139 19.4718 21.0657 k =-0.7212 0.4808 0.2404 ( 3470 PWs) bands (ev): -85.4585 -85.4572 -46.0392 -46.0358 -46.0331 -46.0235 -46.0216 -46.0177 -39.3698 -15.7862 -15.7767 -15.7729 -7.0640 -7.0599 -7.0585 -7.0523 -7.0498 7.4359 11.5316 12.8247 13.4582 14.4030 14.7340 14.8352 15.0863 15.3759 15.5273 15.6777 15.8535 16.7860 17.3730 18.0941 18.6780 19.2898 19.6385 19.8237 22.2178 k =-0.6611 0.4207 0.1803 ( 3458 PWs) bands (ev): -85.4582 -85.4575 -46.0396 -46.0376 -46.0308 -46.0259 -46.0197 -46.0177 -39.3694 -15.7862 -15.7791 -15.7735 -7.0630 -7.0607 -7.0580 -7.0526 -7.0492 7.7376 11.4748 12.4019 13.4643 14.3673 14.8156 14.8863 15.1272 15.3618 15.4536 15.6326 15.7890 16.8682 17.1746 18.2970 18.6610 18.9783 19.4328 19.6464 22.2727 k =-0.6010 0.3606 0.1202 ( 3460 PWs) bands (ev): -85.4579 -85.4579 -46.0395 -46.0384 -46.0284 -46.0283 -46.0184 -46.0183 -39.3692 -15.7859 -15.7802 -15.7738 -7.0621 -7.0615 -7.0578 -7.0527 -7.0490 7.8606 11.4644 12.2238 13.4764 14.3493 14.8156 14.8865 15.2327 15.3526 15.4319 15.5658 15.7658 16.9631 17.0422 18.4165 18.5168 19.0347 19.4160 19.4386 22.2794 k =-0.7212 0.4808 0.1202 ( 3441 PWs) bands (ev): -85.4583 -85.4574 -46.0403 -46.0393 -46.0335 -46.0231 -46.0178 -46.0174 -39.3692 -15.7872 -15.7782 -15.7744 -7.0645 -7.0596 -7.0573 -7.0536 -7.0495 7.8060 11.4428 12.5514 13.5882 14.3545 14.7746 14.7851 15.1183 15.2823 15.4793 15.7660 15.8521 16.8041 16.9986 17.9628 18.6243 18.8914 19.3008 19.4731 22.1719 k =-0.6611 0.4207 0.0601 ( 3453 PWs) bands (ev): -85.4580 -85.4577 -46.0409 -46.0395 -46.0311 -46.0256 -46.0174 -46.0170 -39.3691 -15.7853 -15.7809 -15.7748 -7.0633 -7.0607 -7.0572 -7.0537 -7.0490 7.9311 11.6432 12.1471 13.5031 14.3172 14.7867 14.8610 15.1765 15.2966 15.4125 15.7308 15.7944 16.8828 16.9073 18.1489 18.6062 18.8637 19.2274 19.2681 22.6059 k =-0.6010 0.3606-0.0000 ( 3460 PWs) bands (ev): -85.4579 -85.4578 -46.0407 -46.0389 -46.0285 -46.0282 -46.0182 -46.0169 -39.3691 -15.7839 -15.7823 -15.7744 -7.0619 -7.0619 -7.0574 -7.0534 -7.0489 7.9041 11.7393 12.0023 13.4676 14.3152 14.8063 14.8935 15.1863 15.3677 15.3756 15.7210 15.7229 16.8595 17.0140 18.3786 18.4532 18.9628 19.2575 19.3244 22.6492 k = 0.0000-0.2404 0.7212 ( 3442 PWs) bands (ev): -85.4582 -85.4575 -46.0416 -46.0396 -46.0336 -46.0230 -46.0172 -46.0164 -39.3690 -15.7874 -15.7787 -15.7751 -7.0647 -7.0594 -7.0569 -7.0542 -7.0493 7.9384 11.4771 12.4543 13.5844 14.3254 14.7528 14.8016 15.1323 15.2124 15.4816 15.8211 15.8495 16.8089 16.8750 17.8958 18.6234 18.7588 19.1820 19.3068 22.1659 k = 0.0000-0.3606 0.7212 ( 3448 PWs) bands (ev): -85.4579 -85.4579 -46.0412 -46.0400 -46.0283 -46.0283 -46.0168 -46.0168 -39.3690 -15.7831 -15.7831 -15.7754 -7.0620 -7.0620 -7.0569 -7.0540 -7.0489 7.9723 11.9054 11.9054 13.4202 14.3320 14.8190 14.8190 15.1871 15.3287 15.3287 15.7723 15.7899 16.8606 16.8606 18.3687 18.3687 18.8456 19.1434 19.2153 23.1878 the Fermi energy is 17.6567 ev ! total energy = -1018.67451412 Ry estimated scf accuracy < 8.1E-12 Ry smearing contrib. (-TS) = 0.00143549 Ry internal energy E=F+TS = -1018.67594961 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -541.32990190 Ry hartree contribution = 316.38801160 Ry xc contribution = -146.32751352 Ry ewald contribution = -647.40654579 Ry convergence has been achieved in 19 iterations negative rho (up, down): 6.769E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.769E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.25 0.00000173 -0.00000000 -0.00000000 0.25 -0.00 -0.00 -0.00000000 0.00000173 0.00000000 -0.00 0.25 0.00 0.00000000 0.00000000 0.00000173 0.00 0.00 0.25 Energy error = 8.0E-07 Gradient error = 3.0E-30 Cell gradient error = 1.7E-06 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -1018.6745133207 Ry enthalpy new = -1018.6745141188 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0001603661 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 330.26202 a.u.^3 ( 48.93978 Ang^3 ) density = 8.07180 g/cm^3 CELL_PARAMETERS (angstrom) -2.903202615 -2.903202615 0.000000000 -2.903202615 0.000000000 -2.903202615 -0.000000000 -2.903202615 -2.903202615 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 Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 negative rho (up, down): 6.771E-04 0.000E+00 extrapolated charge 62.00754, renormalised to 62.00000 total cpu time spent up to now is 874.4 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 6.664E-04 0.000E+00 total cpu time spent up to now is 883.7 secs total energy = -1018.67429159 Ry estimated scf accuracy < 0.00023285 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.2 negative rho (up, down): 6.808E-04 0.000E+00 total cpu time spent up to now is 894.4 secs total energy = -1018.67371649 Ry estimated scf accuracy < 0.01289620 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.2 negative rho (up, down): 6.773E-04 0.000E+00 total cpu time spent up to now is 904.6 secs total energy = -1018.67451757 Ry estimated scf accuracy < 0.00016460 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 1.0 negative rho (up, down): 6.771E-04 0.000E+00 total cpu time spent up to now is 910.6 secs total energy = -1018.67451556 Ry estimated scf accuracy < 0.00008958 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 negative rho (up, down): 6.769E-04 0.000E+00 total cpu time spent up to now is 916.7 secs total energy = -1018.67451514 Ry estimated scf accuracy < 0.00003334 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.38E-08, avg # of iterations = 1.0 negative rho (up, down): 6.768E-04 0.000E+00 total cpu time spent up to now is 922.7 secs total energy = -1018.67451401 Ry estimated scf accuracy < 0.00001534 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 928.8 secs total energy = -1018.67451372 Ry estimated scf accuracy < 0.00000318 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 2.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 936.0 secs total energy = -1018.67451413 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 943.1 secs total energy = -1018.67451416 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.4 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 949.7 secs total energy = -1018.67451416 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 2.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 956.9 secs total energy = -1018.67451416 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.71E-12, avg # of iterations = 1.1 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 963.0 secs total energy = -1018.67451417 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 2.1 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 971.1 secs total energy = -1018.67451416 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 977.8 secs total energy = -1018.67451416 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 2.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 986.5 secs total energy = -1018.67451416 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-12, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 994.0 secs total energy = -1018.67451416 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.61E-13, avg # of iterations = 2.3 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1002.0 secs total energy = -1018.67451416 Ry estimated scf accuracy < 4.0E-11 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1008.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -85.4623 -85.4585 -46.0393 -46.0393 -46.0393 -46.0220 -46.0220 -46.0220 -39.3762 -15.7721 -15.7721 -15.7721 -7.0655 -7.0655 -7.0655 -7.0574 -7.0574 5.6149 13.5540 13.5540 13.5540 13.8962 13.8962 15.4917 15.4917 15.4917 16.5543 16.5543 16.7718 16.7718 16.7718 18.9799 18.9799 20.1228 20.3641 20.3641 20.3641 k = 0.0601-0.0601-0.0601 ( 3473 PWs) bands (ev): -85.4623 -85.4585 -46.0390 -46.0390 -46.0390 -46.0224 -46.0223 -46.0223 -39.3760 -15.7736 -15.7722 -15.7722 -7.0655 -7.0653 -7.0653 -7.0570 -7.0570 5.7028 13.4395 13.4726 13.4726 14.0170 14.0170 15.4641 15.4641 15.4937 16.3596 16.3596 16.4640 16.9583 16.9583 18.8813 18.8813 19.5987 20.5510 20.5510 21.2789 k = 0.1202-0.1202-0.1202 ( 3482 PWs) bands (ev): -85.4621 -85.4587 -46.0382 -46.0381 -46.0381 -46.0235 -46.0232 -46.0232 -39.3754 -15.7778 -15.7727 -15.7727 -7.0655 -7.0648 -7.0648 -7.0560 -7.0560 5.9600 13.0889 13.3564 13.3564 14.2418 14.2418 15.3769 15.3871 15.3871 15.9289 16.1044 16.1044 17.1826 17.1826 18.7233 18.7233 19.4091 20.9661 20.9661 21.8834 k = 0.1803-0.1803-0.1803 ( 3461 PWs) bands (ev): -85.4618 -85.4590 -46.0370 -46.0368 -46.0368 -46.0251 -46.0246 -46.0246 -39.3746 -15.7835 -15.7733 -15.7733 -7.0655 -7.0641 -7.0641 -7.0546 -7.0546 6.3636 12.4732 13.2739 13.2739 14.4745 14.4745 14.9995 15.2828 15.2828 15.7693 15.8766 15.8766 17.3340 17.3340 18.6710 18.6710 19.3915 21.0921 21.4205 21.4205 k = 0.2404-0.2404-0.2404 ( 3464 PWs) bands (ev): -85.4614 -85.4594 -46.0355 -46.0350 -46.0350 -46.0271 -46.0264 -46.0264 -39.3738 -15.7892 -15.7740 -15.7740 -7.0654 -7.0634 -7.0634 -7.0532 -7.0532 6.8650 11.6753 13.2280 13.2280 14.6722 14.6722 14.8051 15.1871 15.1871 15.6866 15.6866 15.7091 17.3934 17.3934 18.7720 18.7720 19.3514 20.2403 21.7968 21.7968 k = 0.3005-0.3005-0.3005 ( 3474 PWs) bands (ev): -85.4609 -85.4599 -46.0336 -46.0329 -46.0329 -46.0293 -46.0285 -46.0285 -39.3732 -15.7934 -15.7745 -15.7745 -7.0654 -7.0630 -7.0630 -7.0521 -7.0521 7.3529 10.9479 13.2083 13.2083 14.8043 14.8043 14.8260 15.1279 15.1279 15.5504 15.5504 15.6123 17.3991 17.3991 18.9449 18.9449 19.1640 19.8099 22.0115 22.0115 k =-0.3606 0.3606 0.3606 ( 3444 PWs) bands (ev): -85.4604 -85.4604 -46.0320 -46.0310 -46.0308 -46.0308 -46.0306 -46.0306 -39.3730 -15.7949 -15.7746 -15.7746 -7.0653 -7.0628 -7.0628 -7.0517 -7.0517 7.5830 10.6293 13.2034 13.2034 14.8510 14.8510 14.8805 15.1096 15.1096 15.4987 15.4987 15.5454 17.3960 17.3960 19.0265 19.0332 19.0332 19.7276 21.9705 21.9705 k = 0.0000 0.0000-0.1202 ( 3483 PWs) bands (ev): -85.4622 -85.4585 -46.0394 -46.0394 -46.0379 -46.0235 -46.0219 -46.0219 -39.3759 -15.7738 -15.7724 -15.7724 -7.0658 -7.0651 -7.0651 -7.0571 -7.0568 5.7318 13.2100 13.5901 13.5901 13.9426 14.0832 15.3794 15.5074 15.5074 16.2019 16.5523 16.5948 16.5948 17.0653 18.7015 18.9321 19.6023 20.5705 20.5705 21.5227 k = 0.0601-0.0601-0.1803 ( 3480 PWs) bands (ev): -85.4621 -85.4587 -46.0393 -46.0392 -46.0363 -46.0253 -46.0221 -46.0221 -39.3754 -15.7770 -15.7729 -15.7728 -7.0660 -7.0646 -7.0645 -7.0565 -7.0559 5.9313 12.9227 13.5230 13.5471 14.0978 14.2541 15.1989 15.4963 15.4986 16.0044 16.2025 16.2219 16.7756 17.3064 18.4814 18.8370 19.5030 20.8060 20.8297 22.2632 k = 0.1202-0.1202-0.2404 ( 3475 PWs) bands (ev): -85.4618 -85.4589 -46.0386 -46.0385 -46.0343 -46.0274 -46.0230 -46.0228 -39.3747 -15.7820 -15.7736 -15.7735 -7.0660 -7.0641 -7.0638 -7.0553 -7.0548 6.2841 12.5279 13.3276 13.4605 14.3318 14.4726 14.9173 15.3520 15.4375 15.7720 15.9206 15.9640 16.9666 17.4973 18.4147 18.7548 19.5053 20.8552 21.1014 22.0156 k = 0.1803-0.1803-0.3005 ( 3472 PWs) bands (ev): -85.4615 -85.4593 -46.0375 -46.0372 -46.0322 -46.0298 -46.0244 -46.0241 -39.3739 -15.7874 -15.7743 -15.7742 -7.0658 -7.0636 -7.0632 -7.0538 -7.0535 6.7512 11.9101 13.1508 13.3860 14.5438 14.6552 14.7443 15.1901 15.3523 15.6359 15.6927 15.8583 17.1255 17.5155 18.5183 18.7803 19.5128 20.3267 21.2116 21.8913 k = 0.2404-0.2404-0.3606 ( 3474 PWs) bands (ev): -85.4610 -85.4597 -46.0360 -46.0355 -46.0322 -46.0299 -46.0263 -46.0259 -39.3733 -15.7918 -15.7751 -15.7747 -7.0655 -7.0632 -7.0627 -7.0526 -7.0525 7.2483 11.2033 13.0726 13.3215 14.6991 14.7029 14.8357 15.1328 15.2692 15.5196 15.5423 15.7450 17.2466 17.4370 18.6961 18.9066 19.2930 19.9815 21.1625 21.6642 k =-0.4207 0.4207 0.3005 ( 3470 PWs) bands (ev): -85.4605 -85.4602 -46.0347 -46.0338 -46.0335 -46.0284 -46.0280 -46.0276 -39.3730 -15.7941 -15.7756 -15.7748 -7.0652 -7.0630 -7.0626 -7.0521 -7.0518 7.5851 10.7442 13.0717 13.2603 14.7543 14.7966 14.8727 15.1885 15.1905 15.4737 15.4800 15.6111 17.3404 17.3471 18.8371 19.0056 19.0291 19.9913 21.1623 21.2701 k =-0.3606 0.3606 0.2404 ( 3468 PWs) bands (ev): -85.4607 -85.4601 -46.0364 -46.0319 -46.0312 -46.0305 -46.0302 -46.0256 -39.3730 -15.7936 -15.7757 -15.7746 -7.0652 -7.0630 -7.0627 -7.0524 -7.0518 7.5087 10.8490 13.1217 13.2046 14.7066 14.8498 14.8524 15.0972 15.2671 15.4579 15.5209 15.6326 17.2431 17.4523 18.8992 18.9281 19.0553 20.0371 21.0803 21.3863 k =-0.3005 0.3005 0.1803 ( 3464 PWs) bands (ev): -85.4612 -85.4596 -46.0379 -46.0328 -46.0325 -46.0296 -46.0289 -46.0238 -39.3735 -15.7905 -15.7753 -15.7741 -7.0653 -7.0632 -7.0631 -7.0532 -7.0525 7.0884 11.4400 13.1671 13.2192 14.5956 14.7869 14.8184 15.0484 15.3416 15.5098 15.6426 15.7554 17.1352 17.5733 18.7046 18.8313 19.3857 20.1407 21.1433 21.6502 k =-0.2404 0.2404 0.1202 ( 3457 PWs) bands (ev): -85.4616 -85.4592 -46.0390 -46.0348 -46.0346 -46.0273 -46.0267 -46.0226 -39.3742 -15.7856 -15.7746 -15.7735 -7.0655 -7.0639 -7.0635 -7.0544 -7.0537 6.5871 12.1726 13.1651 13.3747 14.4387 14.6514 14.8261 15.1221 15.4272 15.6613 15.8043 15.8475 17.0026 17.6714 18.4843 18.7761 19.5448 20.6242 21.3000 21.5738 k =-0.1803 0.1803 0.0601 ( 3486 PWs) bands (ev): -85.4619 -85.4589 -46.0396 -46.0366 -46.0365 -46.0252 -46.0248 -46.0218 -39.3750 -15.7802 -15.7737 -15.7729 -7.0657 -7.0646 -7.0641 -7.0557 -7.0551 6.1517 12.7701 13.2140 13.5508 14.2270 14.4330 15.1127 15.2452 15.5007 15.8431 15.9796 16.0241 16.8445 17.5970 18.4663 18.7837 19.5143 20.8387 21.2241 21.8961 k =-0.1202 0.1202 0.0000 ( 3481 PWs) bands (ev): -85.4622 -85.4586 -46.0396 -46.0380 -46.0380 -46.0235 -46.0233 -46.0218 -39.3756 -15.7758 -15.7728 -15.7724 -7.0656 -7.0651 -7.0648 -7.0566 -7.0563 5.8468 13.1712 13.3204 13.6143 14.0478 14.2093 15.3704 15.4007 15.5154 16.0904 16.1634 16.4087 16.7192 17.3181 18.6668 18.8386 19.5031 20.6755 20.8223 21.9579 k = 0.0000 0.0000-0.2404 ( 3479 PWs) bands (ev): -85.4620 -85.4588 -46.0398 -46.0398 -46.0341 -46.0277 -46.0215 -46.0215 -39.3751 -15.7785 -15.7734 -15.7734 -7.0667 -7.0640 -7.0640 -7.0563 -7.0556 6.0682 12.6011 13.6949 13.6949 14.0751 14.3038 14.9459 15.5563 15.5563 15.9843 16.1991 16.1991 16.5466 17.2833 18.1372 18.7953 19.5434 20.8154 20.8154 22.7477 k = 0.0601-0.0601-0.3005 ( 3483 PWs) bands (ev): -85.4618 -85.4590 -46.0398 -46.0397 -46.0316 -46.0304 -46.0217 -46.0217 -39.3745 -15.7821 -15.7742 -15.7741 -7.0670 -7.0633 -7.0632 -7.0555 -7.0549 6.3578 12.2731 13.6285 13.6876 14.2454 14.4487 14.6634 15.5286 15.5632 15.8041 15.9087 16.0024 16.6588 17.4432 17.9750 18.7063 19.5889 20.6438 20.7816 22.7130 k = 0.1202-0.1202-0.3606 ( 3486 PWs) bands (ev): -85.4615 -85.4593 -46.0392 -46.0391 -46.0331 -46.0291 -46.0225 -46.0224 -39.3738 -15.7864 -15.7753 -15.7747 -7.0669 -7.0629 -7.0626 -7.0543 -7.0542 6.7672 11.9073 13.2991 13.6190 14.4571 14.4849 14.6594 15.3277 15.5178 15.6087 15.6512 15.9666 16.8425 17.4797 18.0759 18.6853 19.6773 20.1157 20.6455 22.2630 k = 0.1803-0.1803-0.4207 ( 3476 PWs) bands (ev): -85.4611 -85.4596 -46.0382 -46.0378 -46.0355 -46.0267 -46.0239 -46.0237 -39.3732 -15.7901 -15.7767 -15.7752 -7.0664 -7.0627 -7.0621 -7.0537 -7.0530 7.2289 11.4496 12.9497 13.5311 14.5139 14.6187 14.8154 15.1945 15.4198 15.5042 15.5086 15.8922 17.0333 17.3629 18.2849 18.7836 19.4118 19.8927 20.4568 21.7185 k =-0.4808 0.4808 0.2404 ( 3473 PWs) bands (ev): -85.4607 -85.4601 -46.0379 -46.0364 -46.0360 -46.0257 -46.0254 -46.0246 -39.3728 -15.7922 -15.7779 -15.7753 -7.0656 -7.0629 -7.0620 -7.0533 -7.0521 7.6028 11.0334 12.7853 13.4244 14.5677 14.7200 14.9038 15.2274 15.3369 15.4329 15.4594 15.7513 17.2136 17.2214 18.4577 18.9236 19.0564 19.9574 20.3686 21.2284 k =-0.4207 0.4207 0.1803 ( 3455 PWs) bands (ev): -85.4605 -85.4603 -46.0393 -46.0346 -46.0339 -46.0278 -46.0275 -46.0229 -39.3727 -15.7923 -15.7785 -15.7751 -7.0650 -7.0632 -7.0621 -7.0533 -7.0517 7.6702 10.9723 12.7755 13.3089 14.5484 14.7864 14.9325 15.2272 15.3477 15.4338 15.4549 15.6717 17.0813 17.3938 18.6345 18.8987 18.9676 20.0243 20.5761 20.8687 k =-0.3606 0.3606 0.1202 ( 3461 PWs) bands (ev): -85.4609 -85.4598 -46.0403 -46.0323 -46.0316 -46.0301 -46.0298 -46.0216 -39.3730 -15.7904 -15.7783 -15.7746 -7.0649 -7.0634 -7.0626 -7.0537 -7.0519 7.3768 11.3492 12.8970 13.2071 14.4763 14.8522 14.8949 15.0685 15.3476 15.4916 15.5647 15.7496 16.9446 17.5989 18.6759 18.7857 19.1935 20.1410 20.6554 21.0125 k =-0.3005 0.3005 0.0601 ( 3472 PWs) bands (ev): -85.4613 -85.4594 -46.0407 -46.0325 -46.0322 -46.0299 -46.0292 -46.0210 -39.3736 -15.7872 -15.7772 -15.7740 -7.0652 -7.0633 -7.0633 -7.0544 -7.0528 6.9247 11.8956 13.1448 13.1825 14.3806 14.7938 14.8454 14.9781 15.4362 15.5916 15.7067 15.8048 16.8170 17.8465 18.3625 18.7953 19.7124 20.2653 20.7095 21.3796 k =-0.2404 0.2404 0.0000 ( 3475 PWs) bands (ev): -85.4617 -85.4591 -46.0404 -46.0347 -46.0345 -46.0275 -46.0268 -46.0211 -39.3743 -15.7835 -15.7755 -15.7733 -7.0656 -7.0641 -7.0635 -7.0551 -7.0539 6.4874 12.3717 13.1431 13.5256 14.2682 14.6438 14.8320 15.0976 15.5270 15.7740 15.8236 15.8485 16.7352 17.9749 18.1695 18.7959 19.7573 20.5264 21.3253 21.4353 k = 0.0000 0.0000-0.3606 ( 3479 PWs) bands (ev): -85.4617 -85.4591 -46.0403 -46.0403 -46.0334 -46.0289 -46.0211 -46.0211 -39.3741 -15.7844 -15.7748 -15.7748 -7.0679 -7.0625 -7.0625 -7.0552 -7.0550 6.5764 11.9679 13.8556 13.8556 14.2719 14.3560 14.4598 15.6375 15.6375 15.7752 15.7752 15.9602 16.5390 17.3708 17.6272 18.5911 19.6010 20.4833 20.4833 22.1073 k = 0.0601-0.0601-0.4207 ( 3479 PWs) bands (ev): -85.4615 -85.4593 -46.0403 -46.0403 -46.0363 -46.0262 -46.0212 -46.0212 -39.3735 -15.7875 -15.7758 -15.7754 -7.0682 -7.0618 -7.0618 -7.0551 -7.0544 6.9110 11.6955 13.6375 13.8738 14.2592 14.4306 14.5449 15.4886 15.5481 15.6233 15.6657 16.0023 16.6203 17.3897 17.5602 18.5166 19.6573 20.0265 20.1917 21.7563 k = 0.1202-0.1202-0.4808 ( 3468 PWs) bands (ev): -85.4612 -85.4596 -46.0399 -46.0396 -46.0386 -46.0239 -46.0220 -46.0219 -39.3729 -15.7899 -15.7776 -15.7759 -7.0679 -7.0617 -7.0613 -7.0550 -7.0534 7.3047 11.4695 13.0905 13.8029 14.3515 14.5851 14.6795 15.2738 15.3782 15.5541 15.6255 15.9895 16.8072 17.2375 17.7861 18.5742 19.4729 19.7127 19.9155 21.6218 k =-0.5409 0.5409 0.1803 ( 3454 PWs) bands (ev): -85.4608 -85.4599 -46.0407 -46.0385 -46.0383 -46.0234 -46.0232 -46.0220 -39.3725 -15.7908 -15.7799 -15.7760 -7.0670 -7.0620 -7.0612 -7.0549 -7.0524 7.6531 11.3020 12.6166 13.6733 14.3921 14.6776 14.8534 15.2128 15.3100 15.5169 15.5387 15.8759 17.0274 17.0929 17.9795 18.7734 19.1159 19.6694 19.7168 21.4985 k =-0.4808 0.4808 0.1202 ( 3454 PWs) bands (ev): -85.4605 -85.4603 -46.0418 -46.0370 -46.0364 -46.0253 -46.0251 -46.0207 -39.3724 -15.7902 -15.7819 -15.7758 -7.0657 -7.0627 -7.0614 -7.0547 -7.0518 7.8025 11.2797 12.3554 13.5060 14.3800 14.7286 14.9913 15.2778 15.3446 15.4118 15.5273 15.7235 16.9709 17.2472 18.1748 18.8856 19.0178 19.5588 19.8177 21.3441 k =-0.4207 0.4207 0.0601 ( 3469 PWs) bands (ev): -85.4607 -85.4601 -46.0422 -46.0349 -46.0342 -46.0275 -46.0273 -46.0201 -39.3726 -15.7889 -15.7824 -15.7753 -7.0646 -7.0636 -7.0619 -7.0545 -7.0517 7.6606 11.4593 12.3625 13.3383 14.3668 14.7786 15.0715 15.2400 15.2402 15.4575 15.5739 15.6974 16.8747 17.4730 18.4854 18.7393 19.0912 19.5285 20.3081 21.1366 k =-0.3606 0.3606 0.0000 ( 3463 PWs) bands (ev): -85.4610 -85.4597 -46.0418 -46.0325 -46.0317 -46.0300 -46.0297 -46.0202 -39.3730 -15.7881 -15.7804 -15.7746 -7.0646 -7.0637 -7.0626 -7.0544 -7.0520 7.3174 11.6806 12.7053 13.2083 14.3666 14.8562 14.9510 15.0519 15.2744 15.5863 15.6610 15.7100 16.8099 17.7058 18.5132 18.7503 19.4064 19.7334 20.8506 20.8997 k = 0.0000 0.0000-0.4808 ( 3463 PWs) bands (ev): -85.4613 -85.4594 -46.0409 -46.0409 -46.0391 -46.0237 -46.0206 -46.0206 -39.3731 -15.7898 -15.7761 -15.7761 -7.0691 -7.0610 -7.0610 -7.0558 -7.0541 7.1580 11.4672 13.8441 14.0476 14.0476 14.4586 14.4924 15.3945 15.3945 15.7672 15.7672 15.9899 16.5313 17.2034 17.3832 18.3615 19.6284 19.8313 19.8313 21.1869 k = 0.0601-0.0601-0.5409 ( 3452 PWs) bands (ev): -85.4612 -85.4596 -46.0414 -46.0408 -46.0408 -46.0216 -46.0208 -46.0208 -39.3726 -15.7916 -15.7772 -15.7765 -7.0692 -7.0606 -7.0605 -7.0563 -7.0535 7.4580 11.3185 13.3990 14.0690 14.2272 14.4685 14.6077 15.2417 15.2499 15.7263 15.7829 16.0244 16.6154 17.0684 17.4625 18.3308 19.4476 19.5381 19.6152 21.0925 k =-0.6009 0.6009 0.1202 ( 3448 PWs) bands (ev): -85.4609 -85.4598 -46.0429 -46.0401 -46.0400 -46.0217 -46.0216 -46.0201 -39.3723 -15.7918 -15.7796 -15.7767 -7.0686 -7.0608 -7.0604 -7.0564 -7.0527 7.7319 11.3017 12.8265 13.9615 14.2356 14.6811 14.6847 15.1763 15.1880 15.6400 15.7115 15.9618 16.8207 16.9698 17.6143 18.5124 19.1516 19.3001 19.5322 21.3062 k =-0.5409 0.5409 0.0601 ( 3456 PWs) bands (ev): -85.4607 -85.4601 -46.0435 -46.0389 -46.0385 -46.0231 -46.0230 -46.0193 -39.3722 -15.7901 -15.7828 -15.7765 -7.0673 -7.0615 -7.0606 -7.0561 -7.0521 7.8844 11.4658 12.2580 13.7638 14.2262 14.7078 14.9147 15.2156 15.2292 15.5835 15.6165 15.7947 16.9014 17.0524 17.7806 18.8658 19.0726 19.1732 19.3717 21.4906 k =-0.4808 0.4808 0.0000 ( 3468 PWs) bands (ev): -85.4604 -85.4604 -46.0433 -46.0371 -46.0366 -46.0251 -46.0249 -46.0193 -39.3723 -15.7868 -15.7861 -15.7760 -7.0658 -7.0626 -7.0611 -7.0554 -7.0517 7.8546 11.7675 11.8465 13.5371 14.2745 14.7300 15.0543 15.2764 15.3350 15.4207 15.6197 15.6566 16.8692 17.2738 18.0552 18.8582 19.1951 19.2001 19.6222 21.4442 k = 0.0000 0.0000-0.6009 ( 3463 PWs) bands (ev): -85.4611 -85.4596 -46.0433 -46.0413 -46.0413 -46.0203 -46.0203 -46.0199 -39.3723 -15.7934 -15.7770 -15.7770 -7.0699 -7.0600 -7.0600 -7.0572 -7.0533 7.6458 11.1881 13.5094 14.2279 14.2279 14.2651 14.6741 15.1231 15.1231 15.8910 15.8910 16.0232 16.5257 16.9449 17.3689 18.1719 19.2872 19.2872 19.5697 20.7558 k =-0.6610 0.6610 0.0601 ( 3452 PWs) bands (ev): -85.4610 -85.4598 -46.0443 -46.0411 -46.0411 -46.0206 -46.0205 -46.0189 -39.3721 -15.7938 -15.7781 -15.7772 -7.0698 -7.0600 -7.0598 -7.0575 -7.0529 7.8080 11.1726 13.2061 14.1288 14.2100 14.4680 14.7197 15.0657 15.0672 15.8424 15.8689 16.0132 16.6242 16.8917 17.4258 18.2205 19.1131 19.1223 19.5142 20.8682 k =-0.6009 0.6009 0.0000 ( 3448 PWs) bands (ev): -85.4608 -85.4599 -46.0444 -46.0403 -46.0401 -46.0215 -46.0215 -46.0187 -39.3720 -15.7924 -15.7803 -15.7770 -7.0688 -7.0605 -7.0600 -7.0571 -7.0525 7.8926 11.2979 12.7023 14.0270 14.1251 14.7168 14.7302 15.1131 15.1174 15.7239 15.7456 15.9106 16.8350 16.8746 17.5574 18.5257 19.0278 19.0602 19.4204 21.2447 k = 0.0000 0.0000 0.7211 ( 3490 PWs) bands (ev): -85.4610 -85.4597 -46.0448 -46.0414 -46.0414 -46.0202 -46.0202 -46.0185 -39.3720 -15.7947 -15.7774 -15.7774 -7.0703 -7.0596 -7.0596 -7.0579 -7.0530 7.8400 11.1131 13.3937 14.1266 14.3133 14.3133 14.7463 15.0107 15.0107 15.9490 15.9490 16.0370 16.5237 16.8712 17.3602 18.0966 19.0760 19.0760 19.5219 20.6607 k = 0.0000-0.1202-0.2404 ( 3479 PWs) bands (ev): -85.4619 -85.4589 -46.0400 -46.0384 -46.0342 -46.0276 -46.0230 -46.0214 -39.3749 -15.7801 -15.7740 -15.7732 -7.0663 -7.0641 -7.0639 -7.0558 -7.0551 6.1772 12.5929 13.4014 13.6667 14.1728 14.4235 14.9322 15.3938 15.5468 15.8769 16.0051 16.0398 16.6868 17.5625 18.2505 18.7808 19.5710 20.7540 20.9770 22.5360 k = 0.0601-0.1803-0.3005 ( 3470 PWs) bands (ev): -85.4616 -85.4591 -46.0401 -46.0370 -46.0319 -46.0301 -46.0245 -46.0214 -39.3742 -15.7844 -15.7752 -15.7737 -7.0662 -7.0635 -7.0633 -7.0549 -7.0540 6.5598 12.1984 13.2688 13.5168 14.3359 14.6263 14.7117 15.2150 15.5292 15.6840 15.7786 15.9181 16.7909 17.7382 18.1851 18.7532 19.6881 20.4801 20.8310 22.1713 k = 0.1202-0.2404-0.3606 ( 3466 PWs) bands (ev): -85.4613 -85.4595 -46.0396 -46.0353 -46.0326 -46.0295 -46.0264 -46.0221 -39.3735 -15.7888 -15.7764 -15.7744 -7.0658 -7.0632 -7.0627 -7.0539 -7.0529 7.0268 11.6699 13.0666 13.3605 14.4758 14.6969 14.8180 15.0916 15.4675 15.4882 15.6309 15.8566 16.9431 17.6088 18.4097 18.7881 19.5566 20.1217 20.6090 21.8163 k =-0.5409 0.4207 0.3005 ( 3463 PWs) bands (ev): -85.4608 -85.4599 -46.0386 -46.0350 -46.0332 -46.0286 -46.0272 -46.0233 -39.3730 -15.7919 -15.7772 -15.7749 -7.0653 -7.0632 -7.0623 -7.0532 -7.0520 7.4672 11.1167 12.9134 13.3168 14.5683 14.7824 14.8808 15.1312 15.3883 15.4117 15.5096 15.7478 17.0911 17.4378 18.6327 18.8643 19.1310 20.1284 20.4621 21.3708 k =-0.4808 0.3606 0.2404 ( 3456 PWs) bands (ev): -85.4604 -85.4604 -46.0374 -46.0366 -46.0310 -46.0308 -46.0251 -46.0250 -39.3728 -15.7931 -15.7775 -15.7751 -7.0650 -7.0633 -7.0621 -7.0529 -7.0517 7.6669 10.8639 12.8689 13.3072 14.6108 14.8102 14.8775 15.2396 15.3096 15.4311 15.4546 15.6561 17.1879 17.3317 18.7676 18.7800 19.0448 20.1295 20.4563 21.1297 k = 0.0000-0.1202-0.3606 ( 3479 PWs) bands (ev): -85.4616 -85.4592 -46.0405 -46.0389 -46.0332 -46.0290 -46.0226 -46.0210 -39.3740 -15.7852 -15.7755 -15.7745 -7.0673 -7.0626 -7.0626 -7.0549 -7.0544 6.6732 11.9646 13.5867 13.6435 14.3308 14.4858 14.5795 15.4077 15.5977 15.6820 15.6990 15.9685 16.6612 17.6242 17.7518 18.6424 19.6787 20.3798 20.3819 22.4262 k = 0.0601-0.1803-0.4207 ( 3469 PWs) bands (ev): -85.4613 -85.4595 -46.0407 -46.0376 -46.0359 -46.0265 -46.0240 -46.0210 -39.3733 -15.7882 -15.7772 -15.7752 -7.0671 -7.0624 -7.0619 -7.0546 -7.0534 7.0784 11.6707 13.1842 13.5569 14.4095 14.5684 14.7367 15.2112 15.4668 15.5873 15.6137 15.9390 16.7738 17.5048 17.9516 18.6560 19.6873 19.8428 20.1155 22.1323 k =-0.6009 0.4808 0.2404 ( 3472 PWs) bands (ev): -85.4609 -85.4598 -46.0403 -46.0381 -46.0358 -46.0259 -46.0242 -46.0216 -39.3728 -15.7903 -15.7790 -15.7757 -7.0664 -7.0627 -7.0615 -7.0544 -7.0524 7.4868 11.3693 12.7525 13.5127 14.4444 14.7061 14.8625 15.1382 15.3863 15.5001 15.5335 15.8647 16.9356 17.3066 18.2031 18.7609 19.1920 19.8422 19.8972 21.7936 k =-0.5409 0.4207 0.1803 ( 3466 PWs) bands (ev): -85.4605 -85.4602 -46.0401 -46.0389 -46.0336 -46.0281 -46.0229 -46.0224 -39.3725 -15.7911 -15.7803 -15.7758 -7.0654 -7.0633 -7.0613 -7.0543 -7.0518 7.7434 11.1611 12.5400 13.4478 14.4517 14.7677 14.9150 15.2476 15.3813 15.4164 15.4722 15.7477 17.0590 17.1947 18.3820 18.7747 19.0422 19.7583 19.8439 21.5640 k =-0.4808 0.3606 0.1202 ( 3456 PWs) bands (ev): -85.4606 -85.4601 -46.0410 -46.0374 -46.0313 -46.0305 -46.0247 -46.0212 -39.3726 -15.7905 -15.7807 -15.7756 -7.0648 -7.0638 -7.0615 -7.0543 -7.0517 7.6889 11.2428 12.5385 13.3646 14.4327 14.8035 14.9354 15.2273 15.3441 15.4436 15.5031 15.7288 16.9588 17.3490 18.5923 18.6530 19.0430 19.7178 20.0352 21.5071 k =-0.4207 0.3005 0.0601 ( 3464 PWs) bands (ev): -85.4610 -85.4598 -46.0414 -46.0353 -46.0329 -46.0289 -46.0269 -46.0206 -39.3730 -15.7890 -15.7797 -15.7750 -7.0653 -7.0634 -7.0621 -7.0544 -7.0522 7.3630 11.5569 12.7649 13.2876 14.4015 14.8145 14.9293 15.0362 15.3435 15.5501 15.6019 15.7851 16.8401 17.5773 18.4296 18.7549 19.2998 19.8366 20.2025 21.6760 k =-0.3606 0.2404-0.0000 ( 3472 PWs) bands (ev): -85.4614 -85.4594 -46.0411 -46.0351 -46.0328 -46.0293 -46.0266 -46.0206 -39.3736 -15.7869 -15.7776 -15.7743 -7.0660 -7.0631 -7.0628 -7.0546 -7.0530 6.9429 11.8860 13.2011 13.2499 14.3584 14.7090 14.8158 15.0572 15.4496 15.6492 15.6628 15.8421 16.7583 17.8310 18.1431 18.7557 19.8176 20.1037 20.2691 21.9997 k = 0.0000-0.1202-0.4808 ( 3463 PWs) bands (ev): -85.4613 -85.4595 -46.0411 -46.0395 -46.0389 -46.0238 -46.0221 -46.0205 -39.3730 -15.7897 -15.7770 -15.7760 -7.0684 -7.0615 -7.0611 -7.0555 -7.0537 7.2337 11.4895 13.3997 13.7971 14.3965 14.4519 14.6189 15.3065 15.3877 15.6066 15.7309 15.9914 16.6572 17.2770 17.5864 18.4681 19.6665 19.6790 19.7815 21.5584 k =-0.6610 0.5409 0.1803 ( 3457 PWs) bands (ev): -85.4610 -85.4598 -46.0415 -46.0407 -46.0381 -46.0236 -46.0218 -46.0206 -39.3725 -15.7907 -15.7791 -15.7766 -7.0679 -7.0616 -7.0606 -7.0557 -7.0528 7.5706 11.3829 12.8893 13.7304 14.3828 14.6423 14.7268 15.1713 15.3033 15.5438 15.7049 15.9430 16.7858 17.1200 17.7882 18.5582 19.2189 19.5167 19.6363 21.6801 k =-0.6009 0.4808 0.1202 ( 3465 PWs) bands (ev): -85.4607 -85.4601 -46.0424 -46.0405 -46.0362 -46.0255 -46.0213 -46.0204 -39.3723 -15.7901 -15.7818 -15.7767 -7.0668 -7.0623 -7.0605 -7.0557 -7.0521 7.8145 11.4063 12.3946 13.6401 14.3247 14.7272 14.8832 15.1774 15.2921 15.4974 15.6217 15.8330 16.9500 17.0077 17.9715 18.7592 19.0029 19.3610 19.4862 21.8114 k =-0.5409 0.4207 0.0601 ( 3461 PWs) bands (ev): -85.4604 -85.4604 -46.0429 -46.0394 -46.0339 -46.0278 -46.0227 -46.0197 -39.3723 -15.7882 -15.7843 -15.7763 -7.0655 -7.0633 -7.0607 -7.0554 -7.0517 7.8565 11.5570 12.0906 13.5064 14.3103 14.7551 14.9849 15.2472 15.3502 15.4218 15.5914 15.7138 16.8943 17.1725 18.1891 18.7294 19.0855 19.3345 19.5242 21.8165 k =-0.4808 0.3606 0.0000 ( 3478 PWs) bands (ev): -85.4607 -85.4601 -46.0425 -46.0376 -46.0314 -46.0303 -46.0246 -46.0198 -39.3725 -15.7881 -15.7832 -15.7757 -7.0644 -7.0642 -7.0613 -7.0549 -7.0517 7.6767 11.5785 12.2797 13.3685 14.3442 14.7976 15.0362 15.1301 15.3292 15.4523 15.6669 15.6708 16.8430 17.3857 18.5276 18.5827 19.0962 19.4147 19.9541 21.7268 k =-0.7211 0.6009 0.1202 ( 3439 PWs) bands (ev): -85.4610 -85.4597 -46.0431 -46.0415 -46.0399 -46.0217 -46.0202 -46.0200 -39.3723 -15.7925 -15.7781 -15.7772 -7.0692 -7.0606 -7.0600 -7.0569 -7.0530 7.6929 11.2538 13.1402 13.9406 14.3588 14.4920 14.6883 15.1279 15.1758 15.6893 15.8430 15.9929 16.6656 16.9646 17.5270 18.3306 19.1790 19.2957 19.5487 21.1505 k =-0.6610 0.5409 0.0601 ( 3445 PWs) bands (ev): -85.4608 -85.4599 -46.0440 -46.0414 -46.0383 -46.0233 -46.0203 -46.0191 -39.3721 -15.7917 -15.7804 -15.7774 -7.0684 -7.0612 -7.0599 -7.0569 -7.0524 7.8669 11.3371 12.6823 13.8023 14.2816 14.7169 14.7405 15.1133 15.1748 15.5937 15.7952 15.9087 16.8029 16.8998 17.6830 18.5288 18.9549 19.1738 19.4233 21.5364 k =-0.6009 0.4808 0.0000 ( 3459 PWs) bands (ev): -85.4606 -85.4601 -46.0439 -46.0408 -46.0363 -46.0254 -46.0212 -46.0190 -39.3721 -15.7894 -15.7834 -15.7770 -7.0670 -7.0622 -7.0601 -7.0564 -7.0520 7.9249 11.5698 12.1658 13.6693 14.2466 14.7308 14.9071 15.1905 15.2478 15.5068 15.7148 15.7667 16.8741 16.9830 17.8776 18.8244 18.9393 19.1577 19.2831 21.8415 k = 0.0000-0.1202 0.7211 ( 3452 PWs) bands (ev): -85.4609 -85.4598 -46.0446 -46.0416 -46.0400 -46.0216 -46.0201 -46.0186 -39.3720 -15.7935 -15.7786 -15.7776 -7.0695 -7.0603 -7.0596 -7.0576 -7.0527 7.8712 11.2051 13.0417 13.9367 14.3125 14.5540 14.7322 15.0455 15.0807 15.7484 15.8960 15.9779 16.6712 16.8725 17.4999 18.2829 18.9963 19.1109 19.4687 21.0621 k =-0.7211 0.4808 0.2404 ( 3470 PWs) bands (ev): -85.4610 -85.4597 -46.0417 -46.0383 -46.0356 -46.0260 -46.0241 -46.0202 -39.3728 -15.7892 -15.7797 -15.7759 -7.0667 -7.0626 -7.0612 -7.0550 -7.0526 7.4338 11.5295 12.8225 13.4560 14.4007 14.7317 14.8328 15.0839 15.3735 15.5249 15.6752 15.8510 16.7833 17.3702 18.0912 18.6751 19.2867 19.6354 19.8205 22.2142 k =-0.6610 0.4207 0.1803 ( 3458 PWs) bands (ev): -85.4607 -85.4600 -46.0421 -46.0401 -46.0333 -46.0284 -46.0222 -46.0202 -39.3724 -15.7892 -15.7820 -15.7765 -7.0657 -7.0634 -7.0607 -7.0553 -7.0519 7.7355 11.4726 12.3997 13.4621 14.3650 14.8133 14.8840 15.1248 15.3594 15.4512 15.6301 15.7865 16.8654 17.1719 18.2941 18.6581 18.9753 19.4297 19.6432 22.2691 k =-0.6009 0.3606 0.1202 ( 3460 PWs) bands (ev): -85.4604 -85.4604 -46.0420 -46.0409 -46.0309 -46.0308 -46.0209 -46.0208 -39.3723 -15.7889 -15.7832 -15.7768 -7.0648 -7.0643 -7.0605 -7.0554 -7.0517 7.8584 11.4623 12.2216 13.4742 14.3469 14.8134 14.8842 15.2303 15.3502 15.4295 15.5633 15.7633 16.9604 17.0395 18.4136 18.5139 19.0317 19.4130 19.4355 22.2758 k =-0.7211 0.4808 0.1202 ( 3441 PWs) bands (ev): -85.4608 -85.4600 -46.0428 -46.0418 -46.0360 -46.0256 -46.0203 -46.0199 -39.3722 -15.7902 -15.7811 -15.7774 -7.0672 -7.0623 -7.0601 -7.0563 -7.0522 7.8039 11.4406 12.5493 13.5860 14.3522 14.7723 14.7828 15.1159 15.2799 15.4768 15.7634 15.8496 16.8014 16.9958 17.9599 18.6214 18.8884 19.2977 19.4700 22.1682 k =-0.6610 0.4207 0.0601 ( 3453 PWs) bands (ev): -85.4605 -85.4602 -46.0434 -46.0420 -46.0336 -46.0281 -46.0199 -46.0195 -39.3721 -15.7883 -15.7839 -15.7777 -7.0660 -7.0634 -7.0599 -7.0564 -7.0518 7.9290 11.6411 12.1450 13.5008 14.3149 14.7844 14.8587 15.1742 15.2942 15.4100 15.7283 15.7919 16.8800 16.9045 18.1460 18.6033 18.8608 19.2243 19.2650 22.6023 k =-0.6009 0.3606-0.0000 ( 3460 PWs) bands (ev): -85.4605 -85.4603 -46.0432 -46.0414 -46.0310 -46.0307 -46.0207 -46.0194 -39.3722 -15.7869 -15.7853 -15.7774 -7.0646 -7.0646 -7.0601 -7.0561 -7.0517 7.9019 11.7372 12.0001 13.4654 14.3129 14.8040 14.8912 15.1839 15.3653 15.3732 15.7184 15.7205 16.8568 17.0113 18.3757 18.4503 18.9598 19.2544 19.3213 22.6456 k = 0.0000-0.2404 0.7211 ( 3442 PWs) bands (ev): -85.4607 -85.4601 -46.0441 -46.0421 -46.0361 -46.0255 -46.0197 -46.0189 -39.3720 -15.7903 -15.7817 -15.7781 -7.0674 -7.0621 -7.0596 -7.0569 -7.0520 7.9362 11.4750 12.4521 13.5820 14.3231 14.7506 14.7993 15.1300 15.2101 15.4792 15.8185 15.8470 16.8062 16.8723 17.8929 18.6205 18.7558 19.1790 19.3037 22.1623 k =-0.0000-0.3606 0.7211 ( 3448 PWs) bands (ev): -85.4604 -85.4604 -46.0437 -46.0425 -46.0308 -46.0308 -46.0193 -46.0193 -39.3720 -15.7860 -15.7860 -15.7783 -7.0647 -7.0647 -7.0596 -7.0567 -7.0516 7.9702 11.9033 11.9033 13.4179 14.3297 14.8167 14.8167 15.1847 15.3263 15.3263 15.7699 15.7873 16.8579 16.8579 18.3658 18.3658 18.8426 19.1404 19.2123 23.1841 the Fermi energy is 17.6538 ev ! total energy = -1018.67451416 Ry estimated scf accuracy < 9.2E-12 Ry smearing contrib. (-TS) = 0.00143586 Ry internal energy E=F+TS = -1018.67595002 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -541.37583643 Ry hartree contribution = 316.40495108 Ry xc contribution = -146.32708426 Ry ewald contribution = -647.37798042 Ry convergence has been achieved in 18 iterations negative rho (up, down): 6.767E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.767E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.05 0.00000037 0.00000000 0.00000000 0.05 0.00 0.00 0.00000000 0.00000037 -0.00000000 0.00 0.05 -0.00 0.00000000 -0.00000000 0.00000037 0.00 -0.00 0.05 Energy error = 4.4E-08 Gradient error = 9.1E-30 Cell gradient error = 3.7E-07 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -1018.6745141188 Ry enthalpy new = -1018.6745141626 Ry CASE: enthalpy_new < enthalpy_old small trust_radius: resetting bfgs history new trust radius = 0.0000336118 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 330.27118 a.u.^3 ( 48.94114 Ang^3 ) density = 8.07157 g/cm^3 CELL_PARAMETERS (angstrom) -2.903229463 -2.903229463 0.000000000 -2.903229463 0.000000000 -2.903229463 -0.000000000 -2.903229463 -2.903229463 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 Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 negative rho (up, down): 6.768E-04 0.000E+00 extrapolated charge 62.00158, renormalised to 62.00000 total cpu time spent up to now is 1012.7 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 1.0 negative rho (up, down): 6.745E-04 0.000E+00 total cpu time spent up to now is 1029.0 secs total energy = -1018.67450359 Ry estimated scf accuracy < 0.00001107 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 4.0 negative rho (up, down): 6.776E-04 0.000E+00 total cpu time spent up to now is 1039.5 secs total energy = -1018.67447544 Ry estimated scf accuracy < 0.00062609 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 4.1 negative rho (up, down): 6.768E-04 0.000E+00 total cpu time spent up to now is 1049.6 secs total energy = -1018.67451431 Ry estimated scf accuracy < 0.00000768 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.0 negative rho (up, down): 6.768E-04 0.000E+00 total cpu time spent up to now is 1056.4 secs total energy = -1018.67451423 Ry estimated scf accuracy < 0.00000420 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1064.5 secs total energy = -1018.67451422 Ry estimated scf accuracy < 0.00000158 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1072.8 secs total energy = -1018.67451417 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1080.0 secs total energy = -1018.67451417 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1086.9 secs total energy = -1018.67451416 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.5 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1093.9 secs total energy = -1018.67451416 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.94E-12, avg # of iterations = 3.1 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1102.7 secs total energy = -1018.67451416 Ry estimated scf accuracy < 3.7E-11 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.4 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1111.4 secs total energy = -1018.67451416 Ry estimated scf accuracy < 6.1E-11 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1118.3 secs total energy = -1018.67451416 Ry estimated scf accuracy < 2.0E-11 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1126.1 secs total energy = -1018.67451416 Ry estimated scf accuracy < 2.8E-11 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1133.1 secs total energy = -1018.67451416 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1140.0 secs End of self-consistent calculation k =-0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -85.4629 -85.4590 -46.0398 -46.0398 -46.0398 -46.0225 -46.0225 -46.0225 -39.3768 -15.7727 -15.7727 -15.7727 -7.0661 -7.0661 -7.0661 -7.0580 -7.0580 5.6145 13.5535 13.5535 13.5535 13.8957 13.8957 15.4912 15.4912 15.4912 16.5538 16.5538 16.7712 16.7712 16.7712 18.9793 18.9793 20.1219 20.3634 20.3634 20.3634 k = 0.0601-0.0601-0.0601 ( 3473 PWs) bands (ev): -85.4628 -85.4590 -46.0395 -46.0395 -46.0395 -46.0229 -46.0228 -46.0228 -39.3766 -15.7742 -15.7729 -15.7729 -7.0661 -7.0659 -7.0659 -7.0576 -7.0576 5.7025 13.4391 13.4721 13.4721 14.0166 14.0166 15.4636 15.4636 15.4932 16.3590 16.3590 16.4634 16.9578 16.9578 18.8806 18.8806 19.5979 20.5503 20.5503 21.2781 k = 0.1202-0.1202-0.1202 ( 3482 PWs) bands (ev): -85.4626 -85.4592 -46.0387 -46.0386 -46.0386 -46.0240 -46.0237 -46.0237 -39.3760 -15.7784 -15.7733 -15.7733 -7.0661 -7.0654 -7.0654 -7.0566 -7.0566 5.9596 13.0885 13.3560 13.3560 14.2414 14.2414 15.3764 15.3866 15.3866 15.9283 16.1039 16.1039 17.1821 17.1821 18.7227 18.7227 19.4084 20.9654 20.9654 21.8827 k = 0.1803-0.1803-0.1803 ( 3461 PWs) bands (ev): -85.4623 -85.4595 -46.0375 -46.0373 -46.0373 -46.0256 -46.0251 -46.0251 -39.3752 -15.7841 -15.7740 -15.7740 -7.0661 -7.0647 -7.0647 -7.0552 -7.0552 6.3632 12.4727 13.2734 13.2734 14.4740 14.4740 14.9990 15.2823 15.2823 15.7687 15.8760 15.8760 17.3335 17.3335 18.6704 18.6704 19.3908 21.0914 21.4198 21.4198 k = 0.2404-0.2404-0.2404 ( 3464 PWs) bands (ev): -85.4619 -85.4599 -46.0360 -46.0355 -46.0355 -46.0276 -46.0269 -46.0269 -39.3745 -15.7898 -15.7746 -15.7746 -7.0660 -7.0640 -7.0640 -7.0537 -7.0537 6.8645 11.6748 13.2276 13.2276 14.6717 14.6717 14.8046 15.1866 15.1866 15.6861 15.6861 15.7086 17.3928 17.3928 18.7714 18.7714 19.3507 20.2396 21.7961 21.7961 k = 0.3005-0.3005-0.3005 ( 3474 PWs) bands (ev): -85.4614 -85.4604 -46.0342 -46.0335 -46.0335 -46.0298 -46.0290 -46.0290 -39.3739 -15.7940 -15.7751 -15.7751 -7.0659 -7.0635 -7.0635 -7.0527 -7.0527 7.3525 10.9474 13.2079 13.2079 14.8038 14.8038 14.8255 15.1274 15.1274 15.5499 15.5499 15.6117 17.3986 17.3986 18.9443 18.9443 19.1634 19.8092 22.0108 22.0108 k =-0.3606 0.3606 0.3606 ( 3444 PWs) bands (ev): -85.4609 -85.4609 -46.0325 -46.0315 -46.0313 -46.0313 -46.0311 -46.0311 -39.3737 -15.7955 -15.7752 -15.7752 -7.0659 -7.0634 -7.0634 -7.0523 -7.0523 7.5826 10.6289 13.2030 13.2030 14.8505 14.8505 14.8800 15.1091 15.1091 15.4982 15.4982 15.5449 17.3954 17.3954 19.0258 19.0326 19.0326 19.7269 21.9698 21.9698 k = 0.0000 0.0000-0.1202 ( 3483 PWs) bands (ev): -85.4628 -85.4591 -46.0399 -46.0399 -46.0384 -46.0240 -46.0224 -46.0224 -39.3765 -15.7745 -15.7731 -15.7731 -7.0664 -7.0657 -7.0657 -7.0577 -7.0573 5.7314 13.2096 13.5897 13.5897 13.9422 14.0828 15.3789 15.5069 15.5069 16.2013 16.5517 16.5942 16.5942 17.0647 18.7009 18.9315 19.6015 20.5699 20.5699 21.5219 k = 0.0601-0.0601-0.1803 ( 3480 PWs) bands (ev): -85.4626 -85.4592 -46.0398 -46.0398 -46.0368 -46.0258 -46.0226 -46.0226 -39.3761 -15.7776 -15.7735 -15.7735 -7.0666 -7.0652 -7.0651 -7.0570 -7.0565 5.9309 12.9222 13.5225 13.5467 14.0973 14.2536 15.1984 15.4958 15.4981 16.0039 16.2020 16.2214 16.7750 17.3059 18.4808 18.8364 19.5023 20.8054 20.8291 22.2625 k = 0.1202-0.1202-0.2404 ( 3475 PWs) bands (ev): -85.4623 -85.4595 -46.0391 -46.0390 -46.0349 -46.0279 -46.0235 -46.0234 -39.3754 -15.7826 -15.7742 -15.7741 -7.0666 -7.0646 -7.0644 -7.0558 -7.0554 6.2836 12.5275 13.3272 13.4601 14.3314 14.4721 14.9169 15.3515 15.4370 15.7714 15.9200 15.9635 16.9660 17.4967 18.4141 18.7542 19.5046 20.8545 21.1007 22.0149 k = 0.1803-0.1803-0.3005 ( 3472 PWs) bands (ev): -85.4620 -85.4598 -46.0380 -46.0378 -46.0327 -46.0303 -46.0249 -46.0247 -39.3746 -15.7880 -15.7749 -15.7748 -7.0663 -7.0641 -7.0638 -7.0544 -7.0541 6.7507 11.9096 13.1504 13.3856 14.5433 14.6547 14.7438 15.1896 15.3518 15.6354 15.6922 15.8578 17.1249 17.5149 18.5177 18.7796 19.5121 20.3260 21.2109 21.8906 k = 0.2404-0.2404-0.3606 ( 3474 PWs) bands (ev): -85.4615 -85.4603 -46.0365 -46.0360 -46.0327 -46.0304 -46.0268 -46.0264 -39.3739 -15.7925 -15.7757 -15.7753 -7.0660 -7.0638 -7.0633 -7.0531 -7.0531 7.2478 11.2029 13.0722 13.3211 14.6986 14.7024 14.8352 15.1323 15.2687 15.5190 15.5417 15.7445 17.2460 17.4364 18.6955 18.9060 19.2924 19.9807 21.1618 21.6635 k =-0.4207 0.4207 0.3005 ( 3470 PWs) bands (ev): -85.4611 -85.4607 -46.0352 -46.0343 -46.0340 -46.0289 -46.0285 -46.0281 -39.3736 -15.7947 -15.7762 -15.7754 -7.0658 -7.0636 -7.0631 -7.0527 -7.0524 7.5846 10.7438 13.0713 13.2599 14.7538 14.7961 14.8722 15.1880 15.1900 15.4732 15.4795 15.6105 17.3398 17.3465 18.8365 19.0050 19.0285 19.9905 21.1616 21.2694 k =-0.3606 0.3606 0.2404 ( 3468 PWs) bands (ev): -85.4612 -85.4606 -46.0369 -46.0324 -46.0317 -46.0311 -46.0307 -46.0261 -39.3737 -15.7942 -15.7763 -15.7752 -7.0658 -7.0635 -7.0633 -7.0529 -7.0523 7.5082 10.8486 13.1213 13.2042 14.7061 14.8493 14.8519 15.0967 15.2666 15.4574 15.5204 15.6321 17.2425 17.4517 18.8985 18.9275 19.0546 20.0364 21.0797 21.3856 k =-0.3005 0.3005 0.1803 ( 3464 PWs) bands (ev): -85.4617 -85.4601 -46.0385 -46.0333 -46.0330 -46.0301 -46.0294 -46.0244 -39.3741 -15.7911 -15.7759 -15.7748 -7.0659 -7.0638 -7.0637 -7.0538 -7.0531 7.0880 11.4395 13.1666 13.2187 14.5951 14.7864 14.8180 15.0479 15.3411 15.5093 15.6421 15.7549 17.1346 17.5728 18.7040 18.8307 19.3851 20.1400 21.1427 21.6494 k =-0.2404 0.2404 0.1202 ( 3457 PWs) bands (ev): -85.4621 -85.4597 -46.0395 -46.0354 -46.0351 -46.0278 -46.0272 -46.0231 -39.3748 -15.7862 -15.7752 -15.7741 -7.0661 -7.0645 -7.0641 -7.0550 -7.0543 6.5867 12.1722 13.1646 13.3743 14.4383 14.6509 14.8256 15.1216 15.4266 15.6608 15.8038 15.8470 17.0020 17.6708 18.4837 18.7755 19.5441 20.6235 21.2993 21.5731 k =-0.1803 0.1803 0.0601 ( 3486 PWs) bands (ev): -85.4624 -85.4594 -46.0401 -46.0371 -46.0370 -46.0257 -46.0253 -46.0224 -39.3756 -15.7808 -15.7744 -15.7735 -7.0662 -7.0652 -7.0647 -7.0563 -7.0557 6.1513 12.7697 13.2135 13.5504 14.2266 14.4325 15.1122 15.2447 15.5002 15.8426 15.9791 16.0236 16.8440 17.5964 18.4657 18.7831 19.5136 20.8381 21.2234 21.8954 k =-0.1202 0.1202 0.0000 ( 3481 PWs) bands (ev): -85.4627 -85.4591 -46.0401 -46.0386 -46.0385 -46.0240 -46.0238 -46.0223 -39.3763 -15.7764 -15.7735 -15.7730 -7.0662 -7.0657 -7.0653 -7.0572 -7.0569 5.8464 13.1708 13.3200 13.6138 14.0473 14.2088 15.3699 15.4002 15.5148 16.0898 16.1628 16.4081 16.7187 17.3176 18.6662 18.8380 19.5024 20.6748 20.8216 21.9572 k = 0.0000 0.0000-0.2404 ( 3479 PWs) bands (ev): -85.4625 -85.4593 -46.0403 -46.0403 -46.0346 -46.0282 -46.0221 -46.0221 -39.3758 -15.7791 -15.7740 -15.7740 -7.0673 -7.0645 -7.0645 -7.0569 -7.0561 6.0678 12.6007 13.6944 13.6944 14.0747 14.3033 14.9454 15.5558 15.5558 15.9838 16.1986 16.1986 16.5461 17.2827 18.1365 18.7947 19.5427 20.8147 20.8147 22.7469 k = 0.0601-0.0601-0.3005 ( 3483 PWs) bands (ev): -85.4623 -85.4595 -46.0403 -46.0403 -46.0321 -46.0309 -46.0222 -46.0222 -39.3752 -15.7828 -15.7748 -15.7747 -7.0676 -7.0639 -7.0638 -7.0561 -7.0555 6.3574 12.2727 13.6281 13.6871 14.2449 14.4482 14.6630 15.5281 15.5627 15.8036 15.9081 16.0019 16.6582 17.4427 17.9744 18.7057 19.5882 20.6431 20.7809 22.7122 k = 0.1202-0.1202-0.3606 ( 3486 PWs) bands (ev): -85.4620 -85.4598 -46.0397 -46.0396 -46.0336 -46.0296 -46.0230 -46.0229 -39.3745 -15.7870 -15.7760 -15.7753 -7.0675 -7.0634 -7.0631 -7.0549 -7.0548 6.7668 11.9068 13.2987 13.6186 14.4566 14.4844 14.6589 15.3272 15.5173 15.6081 15.6507 15.9661 16.8419 17.4791 18.0753 18.6847 19.6766 20.1151 20.6448 22.2622 k = 0.1803-0.1803-0.4207 ( 3476 PWs) bands (ev): -85.4616 -85.4602 -46.0387 -46.0383 -46.0360 -46.0273 -46.0244 -46.0242 -39.3738 -15.7907 -15.7773 -15.7758 -7.0669 -7.0633 -7.0627 -7.0542 -7.0536 7.2285 11.4492 12.9493 13.5306 14.5135 14.6183 14.8149 15.1940 15.4193 15.5037 15.5081 15.8917 17.0327 17.3623 18.2843 18.7830 19.4112 19.8920 20.4561 21.7177 k =-0.4808 0.4808 0.2404 ( 3473 PWs) bands (ev): -85.4612 -85.4606 -46.0384 -46.0369 -46.0366 -46.0262 -46.0259 -46.0251 -39.3734 -15.7928 -15.7785 -15.7760 -7.0662 -7.0635 -7.0625 -7.0539 -7.0526 7.6023 11.0330 12.7848 13.4240 14.5672 14.7195 14.9033 15.2269 15.3364 15.4324 15.4589 15.7508 17.2130 17.2208 18.4571 18.9230 19.0558 19.9567 20.3680 21.2277 k =-0.4207 0.4207 0.1803 ( 3455 PWs) bands (ev): -85.4610 -85.4608 -46.0399 -46.0351 -46.0344 -46.0283 -46.0281 -46.0234 -39.3734 -15.7929 -15.7791 -15.7757 -7.0655 -7.0638 -7.0627 -7.0539 -7.0523 7.6697 10.9718 12.7751 13.3085 14.5480 14.7859 14.9320 15.2267 15.3472 15.4333 15.4544 15.6711 17.0807 17.3932 18.6339 18.8981 18.9670 20.0236 20.5754 20.8680 k =-0.3606 0.3606 0.1202 ( 3461 PWs) bands (ev): -85.4615 -85.4603 -46.0408 -46.0329 -46.0321 -46.0306 -46.0304 -46.0222 -39.3737 -15.7911 -15.7789 -15.7752 -7.0654 -7.0639 -7.0632 -7.0543 -7.0525 7.3764 11.3487 12.8965 13.2066 14.4758 14.8517 14.8944 15.0680 15.3471 15.4911 15.5642 15.7491 16.9440 17.5983 18.6753 18.7851 19.1929 20.1403 20.6547 21.0118 k =-0.3005 0.3005 0.0601 ( 3472 PWs) bands (ev): -85.4619 -85.4599 -46.0412 -46.0330 -46.0327 -46.0304 -46.0297 -46.0216 -39.3743 -15.7878 -15.7779 -15.7746 -7.0658 -7.0639 -7.0639 -7.0549 -7.0533 6.9242 11.8951 13.1443 13.1820 14.3801 14.7933 14.8449 14.9776 15.4357 15.5911 15.7062 15.8043 16.8164 17.8459 18.3619 18.7947 19.7117 20.2646 20.7088 21.3789 k =-0.2404 0.2404 0.0000 ( 3475 PWs) bands (ev): -85.4622 -85.4596 -46.0409 -46.0352 -46.0350 -46.0280 -46.0274 -46.0216 -39.3750 -15.7841 -15.7761 -15.7739 -7.0662 -7.0646 -7.0641 -7.0557 -7.0545 6.4869 12.3712 13.1427 13.5251 14.2677 14.6434 14.8315 15.0971 15.5265 15.7734 15.8231 15.8480 16.7347 17.9743 18.1689 18.7953 19.7566 20.5257 21.3246 21.4346 k = 0.0000 0.0000-0.3606 ( 3479 PWs) bands (ev): -85.4622 -85.4596 -46.0409 -46.0409 -46.0339 -46.0294 -46.0216 -46.0216 -39.3747 -15.7850 -15.7754 -15.7754 -7.0685 -7.0630 -7.0630 -7.0558 -7.0556 6.5760 11.9675 13.8551 13.8551 14.2714 14.3555 14.4594 15.6370 15.6370 15.7747 15.7747 15.9597 16.5384 17.3702 17.6266 18.5905 19.6003 20.4826 20.4826 22.1065 k = 0.0601-0.0601-0.4207 ( 3479 PWs) bands (ev): -85.4620 -85.4598 -46.0409 -46.0408 -46.0368 -46.0268 -46.0217 -46.0217 -39.3741 -15.7881 -15.7764 -15.7760 -7.0688 -7.0624 -7.0623 -7.0557 -7.0550 6.9106 11.6951 13.6370 13.8733 14.2587 14.4301 14.5444 15.4881 15.5476 15.6227 15.6652 16.0018 16.6198 17.3892 17.5596 18.5160 19.6566 20.0258 20.1910 21.7556 k = 0.1202-0.1202-0.4808 ( 3468 PWs) bands (ev): -85.4617 -85.4601 -46.0404 -46.0401 -46.0392 -46.0244 -46.0225 -46.0224 -39.3736 -15.7905 -15.7782 -15.7765 -7.0684 -7.0622 -7.0619 -7.0556 -7.0539 7.3042 11.4690 13.0901 13.8025 14.3511 14.5846 14.6791 15.2733 15.3777 15.5536 15.6250 15.9890 16.8066 17.2370 17.7856 18.5736 19.4722 19.7120 19.9148 21.6211 k =-0.5408 0.5408 0.1803 ( 3454 PWs) bands (ev): -85.4614 -85.4604 -46.0412 -46.0390 -46.0388 -46.0239 -46.0238 -46.0226 -39.3732 -15.7914 -15.7805 -15.7766 -7.0675 -7.0625 -7.0617 -7.0555 -7.0530 7.6527 11.3015 12.6161 13.6728 14.3916 14.6771 14.8529 15.2123 15.3095 15.5164 15.5382 15.8754 17.0268 17.0923 17.9789 18.7728 19.1153 19.6687 19.7161 21.4977 k =-0.4808 0.4808 0.1202 ( 3454 PWs) bands (ev): -85.4610 -85.4608 -46.0423 -46.0375 -46.0369 -46.0258 -46.0256 -46.0213 -39.3730 -15.7908 -15.7826 -15.7764 -7.0663 -7.0633 -7.0619 -7.0553 -7.0524 7.8020 11.2793 12.3550 13.5055 14.3795 14.7281 14.9909 15.2773 15.3441 15.4113 15.5268 15.7230 16.9703 17.2466 18.1742 18.8849 19.0172 19.5581 19.8171 21.3433 k =-0.4207 0.4207 0.0601 ( 3469 PWs) bands (ev): -85.4612 -85.4606 -46.0427 -46.0354 -46.0347 -46.0280 -46.0278 -46.0206 -39.3732 -15.7895 -15.7831 -15.7759 -7.0652 -7.0642 -7.0624 -7.0551 -7.0523 7.6602 11.4588 12.3620 13.3378 14.3663 14.7781 15.0710 15.2395 15.2396 15.4570 15.5734 15.6969 16.8741 17.4724 18.4848 18.7386 19.0905 19.5279 20.3075 21.1358 k =-0.3606 0.3606 0.0000 ( 3463 PWs) bands (ev): -85.4615 -85.4603 -46.0423 -46.0330 -46.0322 -46.0305 -46.0302 -46.0207 -39.3737 -15.7887 -15.7810 -15.7752 -7.0652 -7.0642 -7.0632 -7.0550 -7.0526 7.3170 11.6802 12.7048 13.2078 14.3662 14.8557 14.9505 15.0514 15.2739 15.5858 15.6605 15.7095 16.8093 17.7052 18.5126 18.7496 19.4058 19.7327 20.8499 20.8991 k = 0.0000 0.0000-0.4808 ( 3463 PWs) bands (ev): -85.4619 -85.4599 -46.0414 -46.0414 -46.0396 -46.0242 -46.0212 -46.0212 -39.3737 -15.7904 -15.7767 -15.7767 -7.0696 -7.0616 -7.0616 -7.0564 -7.0547 7.1576 11.4667 13.8436 14.0471 14.0471 14.4581 14.4919 15.3940 15.3940 15.7667 15.7667 15.9894 16.5308 17.2028 17.3826 18.3609 19.6277 19.8306 19.8306 21.1861 k = 0.0601-0.0601-0.5408 ( 3452 PWs) bands (ev): -85.4617 -85.4601 -46.0420 -46.0413 -46.0413 -46.0221 -46.0213 -46.0213 -39.3732 -15.7922 -15.7778 -15.7772 -7.0698 -7.0612 -7.0611 -7.0569 -7.0540 7.4576 11.3181 13.3986 14.0685 14.2267 14.4680 14.6073 15.2412 15.2494 15.7258 15.7823 16.0239 16.6148 17.0678 17.4619 18.3302 19.4469 19.5375 19.6145 21.0918 k =-0.6009 0.6009 0.1202 ( 3448 PWs) bands (ev): -85.4615 -85.4603 -46.0434 -46.0406 -46.0405 -46.0222 -46.0221 -46.0206 -39.3729 -15.7924 -15.7802 -15.7773 -7.0691 -7.0614 -7.0610 -7.0570 -7.0533 7.7315 11.3012 12.8260 13.9610 14.2351 14.6806 14.6842 15.1758 15.1875 15.6394 15.7110 15.9613 16.8202 16.9693 17.6137 18.5118 19.1510 19.2994 19.5316 21.3055 k =-0.5408 0.5408 0.0601 ( 3456 PWs) bands (ev): -85.4612 -85.4606 -46.0441 -46.0394 -46.0391 -46.0237 -46.0235 -46.0198 -39.3728 -15.7907 -15.7834 -15.7771 -7.0679 -7.0621 -7.0612 -7.0567 -7.0527 7.8840 11.4654 12.2575 13.7634 14.2257 14.7074 14.9142 15.2152 15.2287 15.5829 15.6160 15.7942 16.9009 17.0518 17.7800 18.8652 19.0720 19.1725 19.3711 21.4898 k =-0.4808 0.4808 0.0000 ( 3468 PWs) bands (ev): -85.4609 -85.4609 -46.0438 -46.0376 -46.0371 -46.0256 -46.0255 -46.0198 -39.3729 -15.7874 -15.7867 -15.7766 -7.0664 -7.0632 -7.0617 -7.0560 -7.0523 7.8541 11.7670 11.8460 13.5366 14.2740 14.7295 15.0538 15.2759 15.3345 15.4202 15.6192 15.6561 16.8686 17.2732 18.0546 18.8576 19.1944 19.1995 19.6215 21.4435 k = 0.0000 0.0000-0.6009 ( 3463 PWs) bands (ev): -85.4616 -85.4602 -46.0438 -46.0418 -46.0418 -46.0208 -46.0208 -46.0204 -39.3729 -15.7940 -15.7777 -15.7777 -7.0705 -7.0606 -7.0606 -7.0578 -7.0539 7.6454 11.1876 13.5089 14.2274 14.2274 14.2646 14.6737 15.1226 15.1226 15.8905 15.8905 16.0227 16.5252 16.9444 17.3683 18.1713 19.2866 19.2866 19.5691 20.7550 k =-0.6610 0.6610 0.0601 ( 3452 PWs) bands (ev): -85.4615 -85.4603 -46.0449 -46.0416 -46.0416 -46.0211 -46.0211 -46.0194 -39.3727 -15.7944 -15.7787 -15.7778 -7.0704 -7.0605 -7.0604 -7.0581 -7.0535 7.8076 11.1721 13.2057 14.1283 14.2095 14.4676 14.7193 15.0652 15.0667 15.8419 15.8684 16.0127 16.6236 16.8912 17.4252 18.2199 19.1125 19.1216 19.5136 20.8674 k =-0.6009 0.6009 0.0000 ( 3448 PWs) bands (ev): -85.4614 -85.4604 -46.0449 -46.0408 -46.0406 -46.0220 -46.0220 -46.0192 -39.3727 -15.7930 -15.7810 -15.7776 -7.0694 -7.0611 -7.0606 -7.0577 -7.0531 7.8921 11.2975 12.7018 14.0265 14.1246 14.7164 14.7297 15.1126 15.1169 15.7234 15.7450 15.9101 16.8345 16.8740 17.5568 18.5251 19.0272 19.0595 19.4197 21.2440 k = 0.0000 0.0000 0.7211 ( 3490 PWs) bands (ev): -85.4615 -85.4603 -46.0454 -46.0419 -46.0419 -46.0207 -46.0207 -46.0190 -39.3727 -15.7953 -15.7780 -15.7780 -7.0708 -7.0602 -7.0602 -7.0585 -7.0536 7.8395 11.1126 13.3933 14.1261 14.3129 14.3129 14.7458 15.0102 15.0102 15.9485 15.9485 16.0364 16.5231 16.8706 17.3596 18.0960 19.0754 19.0754 19.5212 20.6600 k = 0.0000-0.1202-0.2404 ( 3479 PWs) bands (ev): -85.4624 -85.4594 -46.0405 -46.0389 -46.0347 -46.0281 -46.0236 -46.0219 -39.3756 -15.7807 -15.7746 -15.7738 -7.0669 -7.0647 -7.0644 -7.0564 -7.0557 6.1768 12.5924 13.4010 13.6662 14.1723 14.4231 14.9317 15.3933 15.5463 15.8764 16.0046 16.0392 16.6863 17.5619 18.2498 18.7802 19.5703 20.7533 20.9763 22.5352 k = 0.0601-0.1803-0.3005 ( 3470 PWs) bands (ev): -85.4622 -85.4597 -46.0406 -46.0376 -46.0324 -46.0306 -46.0251 -46.0220 -39.3748 -15.7851 -15.7759 -15.7744 -7.0668 -7.0641 -7.0639 -7.0555 -7.0546 6.5593 12.1980 13.2683 13.5163 14.3354 14.6258 14.7112 15.2145 15.5287 15.6834 15.7781 15.9175 16.7904 17.7376 18.1845 18.7526 19.6873 20.4794 20.8303 22.1706 k = 0.1202-0.2404-0.3606 ( 3466 PWs) bands (ev): -85.4618 -85.4600 -46.0402 -46.0358 -46.0331 -46.0300 -46.0270 -46.0226 -39.3741 -15.7894 -15.7770 -15.7750 -7.0664 -7.0638 -7.0633 -7.0545 -7.0534 7.0263 11.6694 13.0662 13.3600 14.4754 14.6964 14.8175 15.0911 15.4670 15.4877 15.6304 15.8561 16.9425 17.6083 18.4090 18.7874 19.5560 20.1210 20.6083 21.8156 k =-0.5408 0.4207 0.3005 ( 3463 PWs) bands (ev): -85.4614 -85.4604 -46.0391 -46.0355 -46.0337 -46.0291 -46.0277 -46.0239 -39.3736 -15.7925 -15.7778 -15.7756 -7.0659 -7.0638 -7.0629 -7.0538 -7.0526 7.4667 11.1163 12.9130 13.3164 14.5678 14.7820 14.8804 15.1307 15.3878 15.4112 15.5091 15.7473 17.0906 17.4372 18.6320 18.8637 19.1304 20.1276 20.4615 21.3701 k =-0.4808 0.3606 0.2404 ( 3456 PWs) bands (ev): -85.4609 -85.4609 -46.0379 -46.0371 -46.0315 -46.0314 -46.0257 -46.0255 -39.3734 -15.7937 -15.7781 -15.7758 -7.0656 -7.0639 -7.0627 -7.0535 -7.0523 7.6665 10.8634 12.8684 13.3067 14.6103 14.8097 14.8770 15.2391 15.3091 15.4306 15.4541 15.6556 17.1873 17.3311 18.7670 18.7794 19.0442 20.1288 20.4556 21.1290 k = 0.0000-0.1202-0.3606 ( 3479 PWs) bands (ev): -85.4621 -85.4597 -46.0411 -46.0395 -46.0338 -46.0295 -46.0231 -46.0215 -39.3746 -15.7859 -15.7761 -15.7752 -7.0679 -7.0632 -7.0631 -7.0555 -7.0550 6.6728 11.9642 13.5863 13.6430 14.3303 14.4853 14.5790 15.4072 15.5972 15.6815 15.6985 15.9679 16.6607 17.6237 17.7512 18.6418 19.6780 20.3791 20.3812 22.4254 k = 0.0601-0.1803-0.4207 ( 3469 PWs) bands (ev): -85.4618 -85.4600 -46.0412 -46.0381 -46.0364 -46.0270 -46.0245 -46.0215 -39.3739 -15.7889 -15.7778 -15.7758 -7.0677 -7.0630 -7.0625 -7.0552 -7.0540 7.0780 11.6703 13.1838 13.5564 14.4090 14.5680 14.7362 15.2107 15.4663 15.5868 15.6131 15.9385 16.7733 17.5042 17.9510 18.6554 19.6866 19.8421 20.1148 22.1315 k =-0.6009 0.4808 0.2404 ( 3472 PWs) bands (ev): -85.4615 -85.4603 -46.0408 -46.0387 -46.0363 -46.0264 -46.0248 -46.0222 -39.3734 -15.7909 -15.7796 -15.7763 -7.0669 -7.0632 -7.0620 -7.0550 -7.0530 7.4864 11.3689 12.7520 13.5123 14.4439 14.7056 14.8620 15.1377 15.3858 15.4996 15.5330 15.8642 16.9350 17.3060 18.2024 18.7603 19.1913 19.8415 19.8965 21.7929 k =-0.5408 0.4207 0.1803 ( 3466 PWs) bands (ev): -85.4611 -85.4607 -46.0407 -46.0394 -46.0342 -46.0286 -46.0234 -46.0230 -39.3732 -15.7917 -15.7809 -15.7765 -7.0660 -7.0638 -7.0619 -7.0549 -7.0524 7.7429 11.1607 12.5396 13.4474 14.4512 14.7672 14.9145 15.2471 15.3808 15.4159 15.4717 15.7472 17.0584 17.1942 18.3814 18.7740 19.0415 19.7577 19.8433 21.5633 k =-0.4808 0.3606 0.1202 ( 3456 PWs) bands (ev): -85.4611 -85.4607 -46.0416 -46.0379 -46.0318 -46.0310 -46.0252 -46.0217 -39.3732 -15.7911 -15.7813 -15.7762 -7.0653 -7.0644 -7.0621 -7.0548 -7.0523 7.6884 11.2424 12.5380 13.3641 14.4322 14.8030 14.9349 15.2268 15.3436 15.4431 15.5026 15.7283 16.9583 17.3484 18.5916 18.6524 19.0423 19.7171 20.0346 21.5064 k =-0.4207 0.3005 0.0601 ( 3464 PWs) bands (ev): -85.4615 -85.4603 -46.0419 -46.0358 -46.0334 -46.0294 -46.0274 -46.0211 -39.3736 -15.7896 -15.7803 -15.7756 -7.0659 -7.0639 -7.0626 -7.0549 -7.0528 7.3626 11.5564 12.7644 13.2871 14.4011 14.8140 14.9288 15.0357 15.3430 15.5496 15.6014 15.7845 16.8395 17.5767 18.4290 18.7543 19.2991 19.8359 20.2018 21.6753 k =-0.3606 0.2404-0.0000 ( 3472 PWs) bands (ev): -85.4619 -85.4599 -46.0416 -46.0356 -46.0333 -46.0299 -46.0271 -46.0212 -39.3742 -15.7875 -15.7782 -15.7749 -7.0665 -7.0637 -7.0633 -7.0552 -7.0536 6.9425 11.8855 13.2007 13.2494 14.3579 14.7085 14.8154 15.0567 15.4491 15.6487 15.6623 15.8416 16.7577 17.8304 18.1425 18.7550 19.8169 20.1030 20.2684 21.9990 k = 0.0000-0.1202-0.4808 ( 3463 PWs) bands (ev): -85.4618 -85.4600 -46.0416 -46.0400 -46.0394 -46.0243 -46.0226 -46.0210 -39.3736 -15.7903 -15.7777 -15.7767 -7.0690 -7.0620 -7.0616 -7.0561 -7.0542 7.2333 11.4890 13.3993 13.7967 14.3960 14.4514 14.6184 15.3060 15.3872 15.6061 15.7303 15.9909 16.6566 17.2764 17.5859 18.4675 19.6659 19.6783 19.7809 21.5577 k =-0.6610 0.5408 0.1803 ( 3457 PWs) bands (ev): -85.4615 -85.4603 -46.0420 -46.0412 -46.0386 -46.0241 -46.0223 -46.0211 -39.3732 -15.7913 -15.7797 -15.7772 -7.0685 -7.0622 -7.0612 -7.0563 -7.0534 7.5701 11.3825 12.8889 13.7299 14.3823 14.6418 14.7263 15.1708 15.3028 15.5433 15.7044 15.9424 16.7853 17.1194 17.7876 18.5576 19.2183 19.5161 19.6356 21.6793 k =-0.6009 0.4808 0.1202 ( 3465 PWs) bands (ev): -85.4612 -85.4606 -46.0429 -46.0411 -46.0367 -46.0260 -46.0218 -46.0209 -39.3729 -15.7907 -15.7825 -15.7773 -7.0674 -7.0629 -7.0611 -7.0563 -7.0527 7.8141 11.4059 12.3942 13.6397 14.3242 14.7267 14.8827 15.1769 15.2916 15.4969 15.6212 15.8324 16.9494 17.0071 17.9709 18.7586 19.0023 19.3603 19.4856 21.8106 k =-0.5408 0.4207 0.0601 ( 3461 PWs) bands (ev): -85.4609 -85.4609 -46.0434 -46.0399 -46.0344 -46.0283 -46.0232 -46.0202 -39.3729 -15.7888 -15.7849 -15.7770 -7.0661 -7.0639 -7.0613 -7.0560 -7.0523 7.8561 11.5566 12.0901 13.5059 14.3098 14.7546 14.9844 15.2467 15.3497 15.4213 15.5909 15.7133 16.8937 17.1720 18.1885 18.7288 19.0849 19.3339 19.5236 21.8158 k =-0.4808 0.3606 0.0000 ( 3478 PWs) bands (ev): -85.4612 -85.4606 -46.0430 -46.0381 -46.0320 -46.0308 -46.0251 -46.0203 -39.3732 -15.7887 -15.7838 -15.7763 -7.0650 -7.0648 -7.0619 -7.0555 -7.0523 7.6762 11.5780 12.2793 13.3680 14.3438 14.7971 15.0358 15.1296 15.3287 15.4518 15.6663 15.6703 16.8424 17.3851 18.5270 18.5821 19.0955 19.4140 19.9534 21.7261 k =-0.7211 0.6009 0.1202 ( 3439 PWs) bands (ev): -85.4615 -85.4603 -46.0437 -46.0420 -46.0404 -46.0223 -46.0207 -46.0205 -39.3729 -15.7931 -15.7788 -15.7778 -7.0698 -7.0612 -7.0606 -7.0575 -7.0536 7.6925 11.2534 13.1398 13.9401 14.3583 14.4916 14.6878 15.1274 15.1753 15.6887 15.8425 15.9923 16.6650 16.9640 17.5264 18.3300 19.1783 19.2951 19.5481 21.1498 k =-0.6610 0.5408 0.0601 ( 3445 PWs) bands (ev): -85.4614 -85.4604 -46.0445 -46.0420 -46.0388 -46.0238 -46.0208 -46.0196 -39.3727 -15.7924 -15.7810 -15.7780 -7.0690 -7.0617 -7.0605 -7.0575 -7.0530 7.8665 11.3367 12.6819 13.8018 14.2811 14.7165 14.7400 15.1128 15.1743 15.5932 15.7947 15.9082 16.8023 16.8993 17.6824 18.5282 18.9543 19.1732 19.4227 21.5357 k =-0.6009 0.4808 0.0000 ( 3459 PWs) bands (ev): -85.4611 -85.4607 -46.0444 -46.0413 -46.0368 -46.0259 -46.0217 -46.0195 -39.3727 -15.7900 -15.7840 -15.7776 -7.0676 -7.0627 -7.0607 -7.0570 -7.0525 7.9244 11.5694 12.1653 13.6688 14.2462 14.7304 14.9066 15.1900 15.2473 15.5062 15.7142 15.7662 16.8736 16.9824 17.8771 18.8238 18.9387 19.1571 19.2825 21.8407 k = 0.0000-0.1202 0.7211 ( 3452 PWs) bands (ev): -85.4615 -85.4603 -46.0452 -46.0421 -46.0405 -46.0221 -46.0206 -46.0191 -39.3727 -15.7941 -15.7792 -15.7783 -7.0701 -7.0609 -7.0602 -7.0581 -7.0533 7.8708 11.2046 13.0412 13.9362 14.3120 14.5535 14.7318 15.0451 15.0802 15.7479 15.8955 15.9774 16.6707 16.8720 17.4994 18.2823 18.9956 19.1103 19.4680 21.0614 k =-0.7211 0.4808 0.2404 ( 3470 PWs) bands (ev): -85.4615 -85.4603 -46.0422 -46.0389 -46.0361 -46.0266 -46.0246 -46.0207 -39.3734 -15.7898 -15.7803 -15.7765 -7.0672 -7.0632 -7.0618 -7.0556 -7.0532 7.4334 11.5290 12.8220 13.4556 14.4002 14.7313 14.8323 15.0834 15.3730 15.5244 15.6747 15.8505 16.7828 17.3696 18.0906 18.6745 19.2861 19.6347 19.8198 22.2135 k =-0.6610 0.4207 0.1803 ( 3458 PWs) bands (ev): -85.4612 -85.4606 -46.0426 -46.0406 -46.0338 -46.0289 -46.0227 -46.0207 -39.3730 -15.7898 -15.7827 -15.7771 -7.0663 -7.0640 -7.0613 -7.0559 -7.0525 7.7350 11.4722 12.3993 13.4616 14.3646 14.8129 14.8835 15.1243 15.3589 15.4507 15.6296 15.7860 16.8649 17.1713 18.2935 18.6575 18.9747 19.4291 19.6426 22.2684 k =-0.6009 0.3606 0.1202 ( 3460 PWs) bands (ev): -85.4609 -85.4609 -46.0425 -46.0414 -46.0314 -46.0313 -46.0214 -46.0214 -39.3729 -15.7895 -15.7838 -15.7774 -7.0654 -7.0648 -7.0611 -7.0560 -7.0523 7.8580 11.4618 12.2212 13.4738 14.3465 14.8129 14.8837 15.2298 15.3497 15.4290 15.5628 15.7628 16.9598 17.0389 18.4130 18.5132 19.0311 19.4123 19.4348 22.2750 k =-0.7211 0.4808 0.1202 ( 3441 PWs) bands (ev): -85.4613 -85.4605 -46.0434 -46.0423 -46.0365 -46.0262 -46.0208 -46.0204 -39.3729 -15.7908 -15.7818 -15.7780 -7.0678 -7.0629 -7.0606 -7.0569 -7.0528 7.8035 11.4402 12.5488 13.5855 14.3517 14.7718 14.7823 15.1154 15.2794 15.4763 15.7629 15.8491 16.8009 16.9953 17.9593 18.6208 18.8878 19.2971 19.4694 22.1675 k =-0.6610 0.4207 0.0601 ( 3453 PWs) bands (ev): -85.4611 -85.4607 -46.0440 -46.0425 -46.0341 -46.0286 -46.0205 -46.0200 -39.3727 -15.7889 -15.7845 -15.7784 -7.0666 -7.0639 -7.0605 -7.0570 -7.0523 7.9286 11.6406 12.1445 13.5003 14.3144 14.7839 14.8582 15.1737 15.2937 15.4095 15.7277 15.7914 16.8795 16.9040 18.1454 18.6026 18.8601 19.2237 19.2644 22.6015 k =-0.6009 0.3606-0.0000 ( 3460 PWs) bands (ev): -85.4610 -85.4608 -46.0437 -46.0420 -46.0315 -46.0312 -46.0212 -46.0200 -39.3728 -15.7875 -15.7859 -15.7780 -7.0652 -7.0652 -7.0607 -7.0567 -7.0523 7.9015 11.7367 11.9997 13.4649 14.3124 14.8035 14.8907 15.1834 15.3648 15.3727 15.7179 15.7200 16.8562 17.0107 18.3751 18.4497 18.9592 19.2538 19.3207 22.6449 k = 0.0000-0.2404 0.7211 ( 3442 PWs) bands (ev): -85.4612 -85.4606 -46.0447 -46.0426 -46.0366 -46.0260 -46.0203 -46.0194 -39.3726 -15.7909 -15.7823 -15.7787 -7.0680 -7.0627 -7.0602 -7.0575 -7.0526 7.9358 11.4745 12.4516 13.5815 14.3227 14.7501 14.7988 15.1295 15.2096 15.4787 15.8180 15.8465 16.8056 16.8717 17.8923 18.6199 18.7552 19.1784 19.3030 22.1615 k = 0.0000-0.3606 0.7211 ( 3448 PWs) bands (ev): -85.4609 -85.4609 -46.0443 -46.0430 -46.0313 -46.0313 -46.0198 -46.0198 -39.3726 -15.7866 -15.7866 -15.7790 -7.0653 -7.0653 -7.0602 -7.0573 -7.0522 7.9697 11.9028 11.9028 13.4174 14.3292 14.8162 14.8162 15.1842 15.3258 15.3258 15.7694 15.7868 16.8573 16.8573 18.3652 18.3652 18.8420 19.1397 19.2116 23.1834 the Fermi energy is 17.6532 ev ! total energy = -1018.67451416 Ry estimated scf accuracy < 1.6E-13 Ry smearing contrib. (-TS) = 0.00143594 Ry internal energy E=F+TS = -1018.67595010 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -541.38539246 Ry hartree contribution = 316.40842278 Ry xc contribution = -146.32698669 Ry ewald contribution = -647.37199373 Ry convergence has been achieved in 15 iterations negative rho (up, down): 6.767E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.767E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.03 -0.00000022 0.00000000 -0.00000000 -0.03 0.00 -0.00 0.00000000 -0.00000022 -0.00000000 0.00 -0.03 -0.00 -0.00000000 0.00000000 -0.00000022 -0.00 0.00 -0.03 Energy error = 6.4E-10 Gradient error = 3.3E-29 Cell gradient error = 2.2E-07 bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 4.0E-05 Ry, force < 1.0E-04Ry/Bohr, cell < 5.0E-02kbar) End of BFGS Geometry Optimization Final enthalpy = -1018.6745141620 Ry File ./out/aiida.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 330.27118 a.u.^3 ( 48.94114 Ang^3 ) density = 8.07157 g/cm^3 CELL_PARAMETERS (angstrom) -2.903229463 -2.903229463 0.000000000 -2.903229463 0.000000000 -2.903229463 -0.000000000 -2.903229463 -2.903229463 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/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 289 87 6555 6555 1068 Max 290 290 88 6559 6559 1071 Sum 1159 1159 349 26229 26229 4279 bravais-lattice index = 0 lattice parameter (alat) = 7.9127 a.u. unit-cell volume = 330.2712 (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-11 mixing beta = 0.7000 number of iterations used = 8 plain mixing press convergence thresh. = 5.0E-02 Exchange-correlation= SLA PW PSX PSC ( 1 4 10 8 0 0 0) celldm(1)= 7.912665 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) = ( -0.693358 -0.693358 0.000000 ) a(2) = ( -0.693358 0.000000 -0.693358 ) a(3) = ( -0.000000 -0.693358 -0.693358 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.721128 -0.721128 0.721128 ) b(2) = ( -0.721128 0.721128 -0.721128 ) b(3) = ( 0.721128 -0.721128 -0.721128 ) 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) = ( -1.0400368 -1.0400368 -1.0400368 ) 3 Ni tau( 3) = ( -0.3466789 -0.3466789 -0.3466789 ) 4 Ti tau( 4) = ( -0.6933579 -0.6933579 -0.6933579 ) 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) = ( 0.0600940 -0.0600940 -0.0600940), wk = 0.0092593 k( 3) = ( 0.1201881 -0.1201881 -0.1201881), wk = 0.0092593 k( 4) = ( 0.1802821 -0.1802821 -0.1802821), wk = 0.0092593 k( 5) = ( 0.2403761 -0.2403761 -0.2403761), wk = 0.0092593 k( 6) = ( 0.3004701 -0.3004701 -0.3004701), wk = 0.0092593 k( 7) = ( -0.3605642 0.3605642 0.3605642), wk = 0.0046296 k( 8) = ( 0.0000000 0.0000000 -0.1201881), wk = 0.0069444 k( 9) = ( 0.0600940 -0.0600940 -0.1802821), wk = 0.0277778 k( 10) = ( 0.1201881 -0.1201881 -0.2403761), wk = 0.0277778 k( 11) = ( 0.1802821 -0.1802821 -0.3004701), wk = 0.0277778 k( 12) = ( 0.2403761 -0.2403761 -0.3605642), wk = 0.0277778 k( 13) = ( -0.4206582 0.4206582 0.3004701), wk = 0.0277778 k( 14) = ( -0.3605642 0.3605642 0.2403761), wk = 0.0277778 k( 15) = ( -0.3004701 0.3004701 0.1802821), wk = 0.0277778 k( 16) = ( -0.2403761 0.2403761 0.1201881), wk = 0.0277778 k( 17) = ( -0.1802821 0.1802821 0.0600940), wk = 0.0277778 k( 18) = ( -0.1201881 0.1201881 0.0000000), wk = 0.0138889 k( 19) = ( 0.0000000 0.0000000 -0.2403761), wk = 0.0069444 k( 20) = ( 0.0600940 -0.0600940 -0.3004701), wk = 0.0277778 k( 21) = ( 0.1201881 -0.1201881 -0.3605642), wk = 0.0277778 k( 22) = ( 0.1802821 -0.1802821 -0.4206582), wk = 0.0277778 k( 23) = ( -0.4807522 0.4807522 0.2403761), wk = 0.0277778 k( 24) = ( -0.4206582 0.4206582 0.1802821), wk = 0.0277778 k( 25) = ( -0.3605642 0.3605642 0.1201881), wk = 0.0277778 k( 26) = ( -0.3004701 0.3004701 0.0600940), wk = 0.0277778 k( 27) = ( -0.2403761 0.2403761 0.0000000), wk = 0.0138889 k( 28) = ( 0.0000000 0.0000000 -0.3605642), wk = 0.0069444 k( 29) = ( 0.0600940 -0.0600940 -0.4206582), wk = 0.0277778 k( 30) = ( 0.1201881 -0.1201881 -0.4807522), wk = 0.0277778 k( 31) = ( -0.5408463 0.5408463 0.1802821), wk = 0.0277778 k( 32) = ( -0.4807522 0.4807522 0.1201881), wk = 0.0277778 k( 33) = ( -0.4206582 0.4206582 0.0600940), wk = 0.0277778 k( 34) = ( -0.3605642 0.3605642 0.0000000), wk = 0.0138889 k( 35) = ( 0.0000000 0.0000000 -0.4807522), wk = 0.0069444 k( 36) = ( 0.0600940 -0.0600940 -0.5408463), wk = 0.0277778 k( 37) = ( -0.6009403 0.6009403 0.1201881), wk = 0.0277778 k( 38) = ( -0.5408463 0.5408463 0.0600940), wk = 0.0277778 k( 39) = ( -0.4807522 0.4807522 0.0000000), wk = 0.0138889 k( 40) = ( 0.0000000 0.0000000 -0.6009403), wk = 0.0069444 k( 41) = ( -0.6610343 0.6610343 0.0600940), wk = 0.0277778 k( 42) = ( -0.6009403 0.6009403 0.0000000), wk = 0.0138889 k( 43) = ( 0.0000000 0.0000000 0.7211283), wk = 0.0034722 k( 44) = ( 0.0000000 -0.1201881 -0.2403761), wk = 0.0277778 k( 45) = ( 0.0600940 -0.1802821 -0.3004701), wk = 0.0555556 k( 46) = ( 0.1201881 -0.2403761 -0.3605642), wk = 0.0555556 k( 47) = ( -0.5408463 0.4206582 0.3004701), wk = 0.0555556 k( 48) = ( -0.4807522 0.3605642 0.2403761), wk = 0.0277778 k( 49) = ( 0.0000000 -0.1201881 -0.3605642), wk = 0.0277778 k( 50) = ( 0.0600940 -0.1802821 -0.4206582), wk = 0.0555556 k( 51) = ( -0.6009403 0.4807522 0.2403761), wk = 0.0555556 k( 52) = ( -0.5408463 0.4206582 0.1802821), wk = 0.0555556 k( 53) = ( -0.4807522 0.3605642 0.1201881), wk = 0.0555556 k( 54) = ( -0.4206582 0.3004701 0.0600940), wk = 0.0555556 k( 55) = ( -0.3605642 0.2403761 -0.0000000), wk = 0.0277778 k( 56) = ( 0.0000000 -0.1201881 -0.4807522), wk = 0.0277778 k( 57) = ( -0.6610343 0.5408463 0.1802821), wk = 0.0555556 k( 58) = ( -0.6009403 0.4807522 0.1201881), wk = 0.0555556 k( 59) = ( -0.5408463 0.4206582 0.0600940), wk = 0.0555556 k( 60) = ( -0.4807522 0.3605642 0.0000000), wk = 0.0277778 k( 61) = ( -0.7211283 0.6009403 0.1201881), wk = 0.0277778 k( 62) = ( -0.6610343 0.5408463 0.0600940), wk = 0.0555556 k( 63) = ( -0.6009403 0.4807522 0.0000000), wk = 0.0277778 k( 64) = ( 0.0000000 -0.1201881 0.7211283), wk = 0.0138889 k( 65) = ( -0.7211283 0.4807522 0.2403761), wk = 0.0277778 k( 66) = ( -0.6610343 0.4206582 0.1802821), wk = 0.0555556 k( 67) = ( -0.6009403 0.3605642 0.1201881), wk = 0.0277778 k( 68) = ( -0.7211283 0.4807522 0.1201881), wk = 0.0277778 k( 69) = ( -0.6610343 0.4206582 0.0600940), wk = 0.0555556 k( 70) = ( -0.6009403 0.3605642 -0.0000000), wk = 0.0277778 k( 71) = ( 0.0000000 -0.2403761 0.7211283), wk = 0.0138889 k( 72) = ( 0.0000000 -0.3605642 0.7211283), wk = 0.0069444 Dense grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 67.66 MB Estimated total dynamical RAM > 270.64 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): 1.631E-03 0.000E+00 Starting wfcs are 45 randomized atomic wfcs total cpu time spent up to now is 1148.6 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 17.2 total cpu time spent up to now is 1179.8 secs total energy = -944.66255632 Ry estimated scf accuracy < 104.93632953 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 1192.9 secs total energy = -998.08856428 Ry estimated scf accuracy < 270.38143534 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 1205.1 secs total energy = -1020.15405572 Ry estimated scf accuracy < 33.00681920 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 1214.1 secs total energy = -1018.81234203 Ry estimated scf accuracy < 11.35579482 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): 5.923E-04 0.000E+00 total cpu time spent up to now is 1223.4 secs total energy = -1018.59009951 Ry estimated scf accuracy < 3.19324771 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.15E-03, avg # of iterations = 3.1 negative rho (up, down): 5.125E-04 0.000E+00 total cpu time spent up to now is 1231.9 secs total energy = -1018.70011065 Ry estimated scf accuracy < 0.62381215 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.2 negative rho (up, down): 1.208E-03 0.000E+00 total cpu time spent up to now is 1240.8 secs total energy = -1018.55537040 Ry estimated scf accuracy < 0.41793443 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.7 negative rho (up, down): 1.052E-03 0.000E+00 total cpu time spent up to now is 1250.1 secs total energy = -1018.72234324 Ry estimated scf accuracy < 2.24302070 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 1.1 negative rho (up, down): 9.987E-04 0.000E+00 total cpu time spent up to now is 1256.7 secs total energy = -1018.71971231 Ry estimated scf accuracy < 0.95609071 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 1.0 negative rho (up, down): 6.409E-04 0.000E+00 total cpu time spent up to now is 1264.1 secs total energy = -1018.62258782 Ry estimated scf accuracy < 0.69325970 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 1.9 negative rho (up, down): 7.126E-04 0.000E+00 total cpu time spent up to now is 1271.3 secs total energy = -1018.67356698 Ry estimated scf accuracy < 0.00173124 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 4.2 negative rho (up, down): 7.276E-04 0.000E+00 total cpu time spent up to now is 1282.2 secs total energy = -1018.67546037 Ry estimated scf accuracy < 0.01433497 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 1.0 negative rho (up, down): 7.014E-04 0.000E+00 total cpu time spent up to now is 1289.2 secs total energy = -1018.67396220 Ry estimated scf accuracy < 0.01272241 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.5 negative rho (up, down): 6.930E-04 0.000E+00 total cpu time spent up to now is 1296.8 secs total energy = -1018.67439702 Ry estimated scf accuracy < 0.00111227 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.1 negative rho (up, down): 6.925E-04 0.000E+00 total cpu time spent up to now is 1303.1 secs total energy = -1018.67440633 Ry estimated scf accuracy < 0.00046134 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 1.1 negative rho (up, down): 6.840E-04 0.000E+00 total cpu time spent up to now is 1309.3 secs total energy = -1018.67437445 Ry estimated scf accuracy < 0.00037626 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 1.6 negative rho (up, down): 6.863E-04 0.000E+00 total cpu time spent up to now is 1315.8 secs total energy = -1018.67438067 Ry estimated scf accuracy < 0.00011061 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.1 negative rho (up, down): 6.768E-04 0.000E+00 total cpu time spent up to now is 1322.6 secs total energy = -1018.67436538 Ry estimated scf accuracy < 0.00007344 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.3 negative rho (up, down): 6.759E-04 0.000E+00 total cpu time spent up to now is 1329.9 secs total energy = -1018.67437420 Ry estimated scf accuracy < 0.00000157 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.6 negative rho (up, down): 6.767E-04 0.000E+00 total cpu time spent up to now is 1338.0 secs total energy = -1018.67437440 Ry estimated scf accuracy < 0.00000022 Ry iteration # 21 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 2.0 negative rho (up, down): 6.766E-04 0.000E+00 total cpu time spent up to now is 1345.4 secs total energy = -1018.67437440 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.5 negative rho (up, down): 6.765E-04 0.000E+00 total cpu time spent up to now is 1352.5 secs total energy = -1018.67437441 Ry estimated scf accuracy < 6.2E-09 Ry iteration # 23 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.95E-12, avg # of iterations = 2.5 negative rho (up, down): 6.764E-04 0.000E+00 total cpu time spent up to now is 1360.2 secs total energy = -1018.67437441 Ry estimated scf accuracy < 9.3E-10 Ry iteration # 24 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-12, avg # of iterations = 1.5 negative rho (up, down): 6.764E-04 0.000E+00 total cpu time spent up to now is 1367.3 secs total energy = -1018.67437441 Ry estimated scf accuracy < 5.7E-11 Ry iteration # 25 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.6 negative rho (up, down): 6.764E-04 0.000E+00 total cpu time spent up to now is 1375.3 secs End of self-consistent calculation k =-0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -85.4629 -85.4590 -46.0398 -46.0398 -46.0398 -46.0225 -46.0225 -46.0225 -39.3769 -15.7726 -15.7726 -15.7726 -7.0662 -7.0662 -7.0662 -7.0580 -7.0580 5.6145 13.5535 13.5535 13.5535 13.8957 13.8957 15.4912 15.4912 15.4912 16.5538 16.5538 16.7712 16.7712 16.7712 18.9793 18.9793 20.1219 20.3634 20.3634 20.3634 k = 0.0601-0.0601-0.0601 ( 3269 PWs) bands (ev): -85.4628 -85.4590 -46.0395 -46.0395 -46.0395 -46.0229 -46.0228 -46.0228 -39.3767 -15.7742 -15.7728 -15.7728 -7.0662 -7.0660 -7.0660 -7.0577 -7.0577 5.7024 13.4391 13.4721 13.4721 14.0166 14.0166 15.4635 15.4635 15.4932 16.3590 16.3590 16.4634 16.9578 16.9578 18.8806 18.8806 19.5979 20.5503 20.5503 21.2781 k = 0.1202-0.1202-0.1202 ( 3290 PWs) bands (ev): -85.4626 -85.4592 -46.0387 -46.0386 -46.0386 -46.0240 -46.0237 -46.0237 -39.3761 -15.7784 -15.7733 -15.7733 -7.0662 -7.0654 -7.0654 -7.0567 -7.0567 5.9596 13.0885 13.3560 13.3560 14.2414 14.2414 15.3764 15.3866 15.3866 15.9284 16.1039 16.1039 17.1821 17.1821 18.7227 18.7227 19.4084 20.9654 20.9654 21.8827 k = 0.1803-0.1803-0.1803 ( 3275 PWs) bands (ev): -85.4623 -85.4595 -46.0375 -46.0373 -46.0373 -46.0256 -46.0251 -46.0251 -39.3753 -15.7841 -15.7739 -15.7739 -7.0661 -7.0647 -7.0647 -7.0552 -7.0552 6.3632 12.4727 13.2734 13.2734 14.4740 14.4740 14.9990 15.2823 15.2823 15.7687 15.8760 15.8760 17.3335 17.3335 18.6704 18.6704 19.3908 21.0914 21.4198 21.4198 k = 0.2404-0.2404-0.2404 ( 3263 PWs) bands (ev): -85.4619 -85.4599 -46.0360 -46.0355 -46.0355 -46.0276 -46.0269 -46.0269 -39.3745 -15.7898 -15.7746 -15.7746 -7.0661 -7.0641 -7.0641 -7.0538 -7.0538 6.8645 11.6748 13.2276 13.2276 14.6717 14.6717 14.8046 15.1866 15.1866 15.6861 15.6861 15.7086 17.3928 17.3928 18.7714 18.7714 19.3507 20.2396 21.7961 21.7961 k = 0.3005-0.3005-0.3005 ( 3263 PWs) bands (ev): -85.4614 -85.4604 -46.0341 -46.0334 -46.0334 -46.0298 -46.0290 -46.0290 -39.3739 -15.7939 -15.7750 -15.7750 -7.0660 -7.0636 -7.0636 -7.0527 -7.0527 7.3525 10.9474 13.2079 13.2079 14.8038 14.8038 14.8255 15.1274 15.1274 15.5499 15.5499 15.6117 17.3986 17.3986 18.9443 18.9443 19.1634 19.8092 22.0108 22.0108 k =-0.3606 0.3606 0.3606 ( 3274 PWs) bands (ev): -85.4609 -85.4609 -46.0325 -46.0315 -46.0313 -46.0313 -46.0311 -46.0311 -39.3737 -15.7954 -15.7752 -15.7752 -7.0660 -7.0634 -7.0634 -7.0523 -7.0523 7.5826 10.6289 13.2030 13.2030 14.8505 14.8505 14.8800 15.1091 15.1091 15.4982 15.4982 15.5449 17.3955 17.3955 19.0259 19.0326 19.0326 19.7269 21.9698 21.9698 k = 0.0000 0.0000-0.1202 ( 3263 PWs) bands (ev): -85.4628 -85.4591 -46.0399 -46.0399 -46.0384 -46.0240 -46.0224 -46.0224 -39.3766 -15.7744 -15.7730 -15.7730 -7.0665 -7.0657 -7.0657 -7.0577 -7.0574 5.7314 13.2096 13.5897 13.5897 13.9422 14.0828 15.3789 15.5069 15.5069 16.2013 16.5517 16.5942 16.5942 17.0647 18.7009 18.9315 19.6015 20.5699 20.5699 21.5219 k = 0.0601-0.0601-0.1803 ( 3271 PWs) bands (ev): -85.4626 -85.4592 -46.0398 -46.0398 -46.0368 -46.0258 -46.0226 -46.0226 -39.3761 -15.7775 -15.7735 -15.7734 -7.0667 -7.0653 -7.0652 -7.0571 -7.0566 5.9309 12.9222 13.5225 13.5467 14.0973 14.2536 15.1984 15.4958 15.4981 16.0039 16.2020 16.2214 16.7750 17.3059 18.4808 18.8364 19.5023 20.8054 20.8291 22.2625 k = 0.1202-0.1202-0.2404 ( 3273 PWs) bands (ev): -85.4624 -85.4595 -46.0391 -46.0390 -46.0349 -46.0279 -46.0235 -46.0233 -39.3754 -15.7825 -15.7741 -15.7741 -7.0666 -7.0647 -7.0645 -7.0559 -7.0554 6.2836 12.5275 13.3272 13.4601 14.3314 14.4721 14.9168 15.3515 15.4370 15.7714 15.9200 15.9635 16.9660 17.4967 18.4141 18.7542 19.5046 20.8545 21.1007 22.0149 k = 0.1803-0.1803-0.3005 ( 3275 PWs) bands (ev): -85.4620 -85.4598 -46.0380 -46.0378 -46.0327 -46.0303 -46.0249 -46.0247 -39.3746 -15.7880 -15.7749 -15.7748 -7.0664 -7.0642 -7.0638 -7.0545 -7.0542 6.7507 11.9096 13.1504 13.3856 14.5434 14.6547 14.7438 15.1896 15.3518 15.6354 15.6922 15.8578 17.1249 17.5149 18.5178 18.7797 19.5121 20.3260 21.2109 21.8906 k = 0.2404-0.2404-0.3606 ( 3272 PWs) bands (ev): -85.4616 -85.4603 -46.0365 -46.0360 -46.0327 -46.0304 -46.0268 -46.0264 -39.3740 -15.7924 -15.7756 -15.7752 -7.0661 -7.0638 -7.0634 -7.0532 -7.0532 7.2478 11.2028 13.0722 13.3211 14.6986 14.7024 14.8352 15.1323 15.2688 15.5191 15.5417 15.7445 17.2460 17.4364 18.6955 18.9060 19.2924 19.9807 21.1619 21.6635 k =-0.4207 0.4207 0.3005 ( 3259 PWs) bands (ev): -85.4611 -85.4607 -46.0352 -46.0343 -46.0340 -46.0289 -46.0285 -46.0281 -39.3737 -15.7947 -15.7761 -15.7754 -7.0659 -7.0636 -7.0632 -7.0528 -7.0524 7.5846 10.7438 13.0713 13.2599 14.7538 14.7961 14.8722 15.1880 15.1900 15.4732 15.4795 15.6105 17.3398 17.3465 18.8365 19.0050 19.0285 19.9905 21.1616 21.2695 k =-0.3606 0.3606 0.2404 ( 3262 PWs) bands (ev): -85.4612 -85.4606 -46.0369 -46.0324 -46.0317 -46.0311 -46.0307 -46.0261 -39.3737 -15.7942 -15.7762 -15.7752 -7.0658 -7.0636 -7.0634 -7.0530 -7.0524 7.5082 10.8486 13.1213 13.2042 14.7061 14.8493 14.8519 15.0967 15.2666 15.4574 15.5204 15.6321 17.2425 17.4518 18.8985 18.9275 19.0546 20.0363 21.0797 21.3857 k =-0.3005 0.3005 0.1803 ( 3267 PWs) bands (ev): -85.4617 -85.4601 -46.0385 -46.0333 -46.0330 -46.0301 -46.0294 -46.0244 -39.3742 -15.7911 -15.7759 -15.7747 -7.0660 -7.0639 -7.0638 -7.0539 -7.0531 7.0880 11.4395 13.1666 13.2187 14.5951 14.7864 14.8180 15.0479 15.3411 15.5093 15.6421 15.7549 17.1346 17.5728 18.7040 18.8307 19.3851 20.1400 21.1427 21.6495 k =-0.2404 0.2404 0.1202 ( 3266 PWs) bands (ev): -85.4621 -85.4597 -46.0395 -46.0353 -46.0351 -46.0278 -46.0272 -46.0231 -39.3749 -15.7861 -15.7752 -15.7741 -7.0662 -7.0645 -7.0642 -7.0551 -7.0543 6.5867 12.1722 13.1646 13.3743 14.4383 14.6509 14.8256 15.1216 15.4266 15.6608 15.8038 15.8470 17.0020 17.6708 18.4837 18.7755 19.5441 20.6235 21.2993 21.5732 k =-0.1803 0.1803 0.0601 ( 3281 PWs) bands (ev): -85.4625 -85.4594 -46.0401 -46.0371 -46.0370 -46.0257 -46.0253 -46.0224 -39.3757 -15.7808 -15.7743 -15.7734 -7.0663 -7.0652 -7.0647 -7.0564 -7.0557 6.1513 12.7697 13.2135 13.5504 14.2266 14.4325 15.1122 15.2447 15.5002 15.8426 15.9791 16.0236 16.8440 17.5964 18.4657 18.7831 19.5136 20.8381 21.2234 21.8954 k =-0.1202 0.1202 0.0000 ( 3275 PWs) bands (ev): -85.4627 -85.4592 -46.0401 -46.0385 -46.0385 -46.0240 -46.0238 -46.0223 -39.3763 -15.7764 -15.7734 -15.7730 -7.0663 -7.0658 -7.0654 -7.0573 -7.0569 5.8464 13.1708 13.3200 13.6139 14.0473 14.2088 15.3699 15.4002 15.5148 16.0898 16.1628 16.4081 16.7187 17.3176 18.6662 18.8380 19.5024 20.6748 20.8216 21.9572 k = 0.0000 0.0000-0.2404 ( 3287 PWs) bands (ev): -85.4625 -85.4593 -46.0403 -46.0403 -46.0346 -46.0282 -46.0221 -46.0221 -39.3758 -15.7791 -15.7740 -15.7740 -7.0673 -7.0646 -7.0646 -7.0569 -7.0562 6.0678 12.6007 13.6944 13.6944 14.0747 14.3033 14.9454 15.5558 15.5558 15.9838 16.1986 16.1986 16.5461 17.2827 18.1365 18.7947 19.5427 20.8147 20.8147 22.7469 k = 0.0601-0.0601-0.3005 ( 3264 PWs) bands (ev): -85.4623 -85.4595 -46.0403 -46.0402 -46.0321 -46.0309 -46.0222 -46.0222 -39.3752 -15.7827 -15.7747 -15.7746 -7.0677 -7.0639 -7.0639 -7.0561 -7.0556 6.3574 12.2727 13.6281 13.6871 14.2449 14.4482 14.6629 15.5280 15.5627 15.8036 15.9081 16.0019 16.6582 17.4427 17.9744 18.7057 19.5882 20.6431 20.7810 22.7122 k = 0.1202-0.1202-0.3606 ( 3265 PWs) bands (ev): -85.4620 -85.4598 -46.0397 -46.0396 -46.0336 -46.0296 -46.0230 -46.0229 -39.3745 -15.7870 -15.7759 -15.7753 -7.0675 -7.0635 -7.0632 -7.0549 -7.0549 6.7668 11.9068 13.2987 13.6186 14.4567 14.4844 14.6589 15.3272 15.5173 15.6082 15.6507 15.9661 16.8419 17.4791 18.0753 18.6847 19.6766 20.1151 20.6449 22.2622 k = 0.1803-0.1803-0.4207 ( 3270 PWs) bands (ev): -85.4617 -85.4602 -46.0387 -46.0383 -46.0360 -46.0272 -46.0244 -46.0242 -39.3739 -15.7907 -15.7773 -15.7758 -7.0670 -7.0634 -7.0628 -7.0543 -7.0537 7.2285 11.4492 12.9493 13.5306 14.5135 14.6183 14.8149 15.1940 15.4193 15.5037 15.5081 15.8917 17.0327 17.3623 18.2843 18.7830 19.4112 19.8920 20.4561 21.7177 k =-0.4808 0.4808 0.2404 ( 3267 PWs) bands (ev): -85.4612 -85.4606 -46.0384 -46.0369 -46.0366 -46.0262 -46.0259 -46.0251 -39.3735 -15.7928 -15.7785 -15.7759 -7.0662 -7.0635 -7.0626 -7.0540 -7.0527 7.6023 11.0330 12.7848 13.4240 14.5672 14.7195 14.9033 15.2269 15.3364 15.4324 15.4589 15.7508 17.2130 17.2208 18.4571 18.9230 19.0558 19.9568 20.3680 21.2277 k =-0.4207 0.4207 0.1803 ( 3264 PWs) bands (ev): -85.4610 -85.4608 -46.0399 -46.0351 -46.0344 -46.0283 -46.0280 -46.0234 -39.3734 -15.7929 -15.7791 -15.7757 -7.0656 -7.0639 -7.0628 -7.0540 -7.0523 7.6697 10.9718 12.7750 13.3085 14.5480 14.7859 14.9320 15.2267 15.3472 15.4333 15.4544 15.6711 17.0807 17.3932 18.6339 18.8981 18.9670 20.0236 20.5755 20.8680 k =-0.3606 0.3606 0.1202 ( 3264 PWs) bands (ev): -85.4615 -85.4603 -46.0408 -46.0329 -46.0321 -46.0306 -46.0304 -46.0222 -39.3737 -15.7910 -15.7789 -15.7752 -7.0655 -7.0640 -7.0633 -7.0544 -7.0526 7.3764 11.3487 12.8965 13.2066 14.4758 14.8517 14.8944 15.0680 15.3471 15.4911 15.5642 15.7491 16.9440 17.5983 18.6753 18.7851 19.1929 20.1403 20.6547 21.0118 k =-0.3005 0.3005 0.0601 ( 3273 PWs) bands (ev): -85.4619 -85.4600 -46.0412 -46.0330 -46.0327 -46.0304 -46.0297 -46.0215 -39.3743 -15.7878 -15.7778 -15.7745 -7.0659 -7.0640 -7.0640 -7.0550 -7.0534 6.9242 11.8951 13.1443 13.1820 14.3801 14.7933 14.8449 14.9776 15.4357 15.5911 15.7062 15.8043 16.8164 17.8459 18.3619 18.7947 19.7117 20.2646 20.7088 21.3789 k =-0.2404 0.2404 0.0000 ( 3264 PWs) bands (ev): -85.4622 -85.4596 -46.0409 -46.0352 -46.0350 -46.0280 -46.0274 -46.0216 -39.3750 -15.7841 -15.7761 -15.7739 -7.0662 -7.0647 -7.0642 -7.0557 -7.0545 6.4869 12.3712 13.1427 13.5251 14.2677 14.6434 14.8315 15.0971 15.5265 15.7734 15.8231 15.8480 16.7347 17.9743 18.1689 18.7953 19.7566 20.5257 21.3246 21.4347 k = 0.0000 0.0000-0.3606 ( 3263 PWs) bands (ev): -85.4622 -85.4596 -46.0409 -46.0409 -46.0339 -46.0294 -46.0216 -46.0216 -39.3748 -15.7850 -15.7753 -15.7753 -7.0685 -7.0631 -7.0631 -7.0558 -7.0557 6.5759 11.9675 13.8551 13.8551 14.2715 14.3555 14.4594 15.6370 15.6370 15.7747 15.7747 15.9597 16.5384 17.3702 17.6266 18.5905 19.6003 20.4827 20.4827 22.1065 k = 0.0601-0.0601-0.4207 ( 3268 PWs) bands (ev): -85.4620 -85.4598 -46.0409 -46.0408 -46.0368 -46.0267 -46.0217 -46.0217 -39.3742 -15.7881 -15.7764 -15.7760 -7.0688 -7.0625 -7.0624 -7.0557 -7.0550 6.9106 11.6951 13.6370 13.8733 14.2587 14.4301 14.5444 15.4881 15.5476 15.6228 15.6652 16.0018 16.6198 17.3892 17.5596 18.5160 19.6566 20.0258 20.1910 21.7556 k = 0.1202-0.1202-0.4808 ( 3257 PWs) bands (ev): -85.4617 -85.4601 -46.0404 -46.0401 -46.0392 -46.0244 -46.0225 -46.0224 -39.3736 -15.7905 -15.7782 -15.7764 -7.0685 -7.0623 -7.0619 -7.0557 -7.0540 7.3042 11.4690 13.0901 13.8025 14.3511 14.5846 14.6791 15.2733 15.3777 15.5536 15.6250 15.9890 16.8066 17.2370 17.7855 18.5736 19.4722 19.7120 19.9149 21.6211 k =-0.5408 0.5408 0.1803 ( 3259 PWs) bands (ev): -85.4614 -85.4604 -46.0412 -46.0390 -46.0388 -46.0239 -46.0238 -46.0225 -39.3732 -15.7914 -15.7805 -15.7766 -7.0676 -7.0626 -7.0618 -7.0555 -7.0531 7.6527 11.3015 12.6161 13.6728 14.3916 14.6771 14.8529 15.2123 15.3095 15.5164 15.5382 15.8754 17.0268 17.0923 17.9789 18.7728 19.1153 19.6687 19.7161 21.4977 k =-0.4808 0.4808 0.1202 ( 3249 PWs) bands (ev): -85.4610 -85.4608 -46.0423 -46.0375 -46.0369 -46.0258 -46.0256 -46.0212 -39.3731 -15.7908 -15.7825 -15.7764 -7.0664 -7.0633 -7.0620 -7.0554 -7.0524 7.8020 11.2793 12.3550 13.5055 14.3795 14.7281 14.9909 15.2773 15.3441 15.4113 15.5268 15.7230 16.9703 17.2466 18.1742 18.8849 19.0172 19.5581 19.8171 21.3433 k =-0.4207 0.4207 0.0601 ( 3253 PWs) bands (ev): -85.4612 -85.4606 -46.0427 -46.0354 -46.0347 -46.0280 -46.0278 -46.0206 -39.3733 -15.7895 -15.7830 -15.7759 -7.0652 -7.0642 -7.0625 -7.0552 -7.0523 7.6602 11.4588 12.3620 13.3378 14.3663 14.7781 15.0710 15.2395 15.2397 15.4570 15.5734 15.6969 16.8741 17.4724 18.4848 18.7387 19.0905 19.5279 20.3075 21.1358 k =-0.3606 0.3606 0.0000 ( 3250 PWs) bands (ev): -85.4616 -85.4603 -46.0423 -46.0330 -46.0322 -46.0305 -46.0302 -46.0207 -39.3737 -15.7887 -15.7810 -15.7752 -7.0652 -7.0643 -7.0632 -7.0551 -7.0527 7.3170 11.6801 12.7048 13.2078 14.3662 14.8557 14.9505 15.0514 15.2739 15.5858 15.6605 15.7095 16.8093 17.7053 18.5126 18.7497 19.4058 19.7327 20.8499 20.8991 k = 0.0000 0.0000-0.4808 ( 3270 PWs) bands (ev): -85.4619 -85.4599 -46.0414 -46.0414 -46.0396 -46.0242 -46.0211 -46.0211 -39.3738 -15.7904 -15.7766 -15.7766 -7.0697 -7.0617 -7.0617 -7.0565 -7.0547 7.1576 11.4667 13.8436 14.0471 14.0471 14.4581 14.4919 15.3940 15.3940 15.7667 15.7667 15.9894 16.5308 17.2028 17.3826 18.3609 19.6278 19.8306 19.8306 21.1861 k = 0.0601-0.0601-0.5408 ( 3272 PWs) bands (ev): -85.4617 -85.4601 -46.0420 -46.0413 -46.0413 -46.0221 -46.0213 -46.0213 -39.3733 -15.7922 -15.7778 -15.7771 -7.0698 -7.0613 -7.0612 -7.0570 -7.0541 7.4576 11.3181 13.3986 14.0685 14.2267 14.4680 14.6073 15.2412 15.2494 15.7258 15.7824 16.0239 16.6148 17.0678 17.4619 18.3302 19.4469 19.5375 19.6145 21.0917 k =-0.6009 0.6009 0.1202 ( 3267 PWs) bands (ev): -85.4615 -85.4603 -46.0434 -46.0406 -46.0405 -46.0222 -46.0221 -46.0206 -39.3730 -15.7924 -15.7801 -15.7773 -7.0692 -7.0615 -7.0610 -7.0571 -7.0534 7.7315 11.3012 12.8260 13.9610 14.2351 14.6806 14.6842 15.1758 15.1875 15.6394 15.7110 15.9613 16.8202 16.9693 17.6137 18.5118 19.1510 19.2995 19.5316 21.3054 k =-0.5408 0.5408 0.0601 ( 3258 PWs) bands (ev): -85.4612 -85.4606 -46.0441 -46.0394 -46.0391 -46.0236 -46.0235 -46.0198 -39.3729 -15.7907 -15.7833 -15.7771 -7.0679 -7.0622 -7.0612 -7.0568 -7.0527 7.8840 11.4654 12.2575 13.7634 14.2257 14.7074 14.9142 15.2152 15.2287 15.5830 15.6160 15.7942 16.9009 17.0518 17.7800 18.8652 19.0720 19.1726 19.3711 21.4898 k =-0.4808 0.4808 0.0000 ( 3236 PWs) bands (ev): -85.4609 -85.4609 -46.0438 -46.0376 -46.0371 -46.0256 -46.0255 -46.0198 -39.3730 -15.7873 -15.7866 -15.7765 -7.0664 -7.0632 -7.0618 -7.0561 -7.0524 7.8541 11.7670 11.8460 13.5366 14.2740 14.7295 15.0538 15.2759 15.3345 15.4202 15.6192 15.6561 16.8686 17.2732 18.0546 18.8576 19.1945 19.1995 19.6216 21.4435 k = 0.0000 0.0000-0.6009 ( 3286 PWs) bands (ev): -85.4616 -85.4602 -46.0438 -46.0418 -46.0418 -46.0208 -46.0208 -46.0204 -39.3730 -15.7940 -15.7776 -15.7776 -7.0706 -7.0607 -7.0607 -7.0579 -7.0539 7.6454 11.1876 13.5089 14.2274 14.2274 14.2646 14.6737 15.1226 15.1226 15.8905 15.8905 16.0227 16.5252 16.9444 17.3683 18.1713 19.2866 19.2866 19.5691 20.7550 k =-0.6610 0.6610 0.0601 ( 3278 PWs) bands (ev): -85.4615 -85.4603 -46.0449 -46.0416 -46.0416 -46.0211 -46.0210 -46.0194 -39.3728 -15.7944 -15.7787 -15.7778 -7.0704 -7.0606 -7.0605 -7.0582 -7.0536 7.8076 11.1721 13.2057 14.1283 14.2095 14.4676 14.7193 15.0652 15.0667 15.8419 15.8684 16.0127 16.6236 16.8912 17.4252 18.2199 19.1125 19.1217 19.5136 20.8674 k =-0.6009 0.6009 0.0000 ( 3266 PWs) bands (ev): -85.4614 -85.4604 -46.0449 -46.0408 -46.0406 -46.0220 -46.0220 -46.0192 -39.3727 -15.7930 -15.7809 -15.7776 -7.0695 -7.0612 -7.0607 -7.0578 -7.0532 7.8921 11.2975 12.7018 14.0265 14.1246 14.7164 14.7297 15.1126 15.1169 15.7234 15.7451 15.9101 16.8345 16.8740 17.5568 18.5251 19.0272 19.0595 19.4197 21.2440 k = 0.0000 0.0000 0.7211 ( 3282 PWs) bands (ev): -85.4616 -85.4603 -46.0453 -46.0419 -46.0419 -46.0207 -46.0207 -46.0190 -39.3727 -15.7952 -15.7780 -15.7780 -7.0709 -7.0603 -7.0603 -7.0586 -7.0536 7.8395 11.1126 13.3933 14.1261 14.3129 14.3129 14.7458 15.0102 15.0102 15.9485 15.9485 16.0365 16.5231 16.8706 17.3596 18.0960 19.0754 19.0754 19.5213 20.6600 k = 0.0000-0.1202-0.2404 ( 3281 PWs) bands (ev): -85.4624 -85.4594 -46.0405 -46.0389 -46.0347 -46.0281 -46.0235 -46.0219 -39.3756 -15.7807 -15.7745 -15.7737 -7.0669 -7.0647 -7.0645 -7.0565 -7.0558 6.1768 12.5924 13.4010 13.6662 14.1723 14.4231 14.9317 15.3933 15.5463 15.8764 16.0046 16.0392 16.6863 17.5619 18.2499 18.7802 19.5703 20.7533 20.9764 22.5353 k = 0.0601-0.1803-0.3005 ( 3275 PWs) bands (ev): -85.4622 -85.4597 -46.0406 -46.0375 -46.0324 -46.0306 -46.0250 -46.0219 -39.3749 -15.7850 -15.7758 -15.7743 -7.0668 -7.0641 -7.0639 -7.0555 -7.0546 6.5593 12.1980 13.2683 13.5163 14.3354 14.6258 14.7112 15.2145 15.5287 15.6834 15.7781 15.9175 16.7904 17.7376 18.1845 18.7526 19.6873 20.4794 20.8303 22.1706 k = 0.1202-0.2404-0.3606 ( 3278 PWs) bands (ev): -85.4618 -85.4600 -46.0401 -46.0358 -46.0331 -46.0300 -46.0270 -46.0226 -39.3742 -15.7893 -15.7770 -15.7750 -7.0664 -7.0638 -7.0634 -7.0546 -7.0535 7.0263 11.6694 13.0662 13.3600 14.4754 14.6964 14.8175 15.0911 15.4670 15.4877 15.6304 15.8561 16.9425 17.6083 18.4091 18.7874 19.5560 20.1210 20.6083 21.8156 k =-0.5408 0.4207 0.3005 ( 3265 PWs) bands (ev): -85.4614 -85.4605 -46.0391 -46.0355 -46.0337 -46.0291 -46.0277 -46.0239 -39.3737 -15.7925 -15.7778 -15.7755 -7.0659 -7.0638 -7.0629 -7.0538 -7.0527 7.4667 11.1163 12.9130 13.3164 14.5678 14.7820 14.8804 15.1307 15.3878 15.4112 15.5091 15.7473 17.0906 17.4372 18.6321 18.8637 19.1304 20.1277 20.4615 21.3701 k =-0.4808 0.3606 0.2404 ( 3272 PWs) bands (ev): -85.4609 -85.4609 -46.0379 -46.0371 -46.0315 -46.0314 -46.0257 -46.0255 -39.3735 -15.7936 -15.7781 -15.7757 -7.0657 -7.0639 -7.0628 -7.0536 -7.0524 7.6665 10.8634 12.8684 13.3067 14.6103 14.8097 14.8770 15.2391 15.3091 15.4306 15.4541 15.6556 17.1873 17.3311 18.7670 18.7794 19.0442 20.1288 20.4557 21.1290 k = 0.0000-0.1202-0.3606 ( 3270 PWs) bands (ev): -85.4621 -85.4597 -46.0410 -46.0394 -46.0338 -46.0295 -46.0231 -46.0215 -39.3747 -15.7858 -15.7761 -15.7751 -7.0680 -7.0633 -7.0632 -7.0556 -7.0551 6.6727 11.9642 13.5863 13.6430 14.3303 14.4853 14.5791 15.4071 15.5972 15.6815 15.6985 15.9679 16.6607 17.6237 17.7512 18.6418 19.6780 20.3792 20.3812 22.4255 k = 0.0601-0.1803-0.4207 ( 3268 PWs) bands (ev): -85.4618 -85.4600 -46.0412 -46.0381 -46.0364 -46.0270 -46.0245 -46.0215 -39.3740 -15.7888 -15.7778 -15.7757 -7.0677 -7.0631 -7.0625 -7.0553 -7.0541 7.0780 11.6702 13.1838 13.5564 14.4090 14.5680 14.7362 15.2107 15.4663 15.5868 15.6131 15.9385 16.7733 17.5042 17.9510 18.6554 19.6867 19.8421 20.1148 22.1315 k =-0.6009 0.4808 0.2404 ( 3266 PWs) bands (ev): -85.4615 -85.4603 -46.0408 -46.0386 -46.0363 -46.0264 -46.0248 -46.0221 -39.3735 -15.7909 -15.7795 -15.7763 -7.0670 -7.0633 -7.0621 -7.0550 -7.0531 7.4864 11.3689 12.7520 13.5123 14.4439 14.7056 14.8621 15.1378 15.3858 15.4996 15.5330 15.8642 16.9350 17.3060 18.2025 18.7603 19.1913 19.8416 19.8965 21.7929 k =-0.5408 0.4207 0.1803 ( 3259 PWs) bands (ev): -85.4611 -85.4607 -46.0407 -46.0394 -46.0342 -46.0286 -46.0234 -46.0230 -39.3732 -15.7916 -15.7809 -15.7764 -7.0660 -7.0639 -7.0620 -7.0549 -7.0525 7.7429 11.1607 12.5395 13.4474 14.4512 14.7672 14.9145 15.2471 15.3808 15.4159 15.4717 15.7472 17.0584 17.1942 18.3814 18.7740 19.0415 19.7577 19.8433 21.5633 k =-0.4808 0.3606 0.1202 ( 3254 PWs) bands (ev): -85.4611 -85.4607 -46.0416 -46.0379 -46.0318 -46.0310 -46.0252 -46.0217 -39.3733 -15.7910 -15.7812 -15.7761 -7.0654 -7.0644 -7.0622 -7.0549 -7.0524 7.6884 11.2423 12.5380 13.3641 14.4322 14.8030 14.9349 15.2268 15.3436 15.4431 15.5026 15.7283 16.9583 17.3484 18.5916 18.6524 19.0423 19.7171 20.0346 21.5064 k =-0.4207 0.3005 0.0601 ( 3261 PWs) bands (ev): -85.4615 -85.4603 -46.0419 -46.0358 -46.0334 -46.0294 -46.0274 -46.0211 -39.3737 -15.7896 -15.7802 -15.7756 -7.0660 -7.0640 -7.0627 -7.0550 -7.0528 7.3626 11.5564 12.7644 13.2871 14.4011 14.8140 14.9288 15.0357 15.3430 15.5496 15.6014 15.7846 16.8395 17.5767 18.4290 18.7543 19.2991 19.8359 20.2018 21.6753 k =-0.3606 0.2404-0.0000 ( 3272 PWs) bands (ev): -85.4619 -85.4599 -46.0416 -46.0356 -46.0333 -46.0299 -46.0271 -46.0212 -39.3743 -15.7875 -15.7781 -15.7749 -7.0666 -7.0637 -7.0634 -7.0552 -7.0537 6.9425 11.8855 13.2007 13.2494 14.3579 14.7085 14.8154 15.0567 15.4491 15.6487 15.6623 15.8416 16.7577 17.8304 18.1425 18.7551 19.8169 20.1030 20.2685 21.9990 k = 0.0000-0.1202-0.4808 ( 3267 PWs) bands (ev): -85.4618 -85.4600 -46.0416 -46.0400 -46.0394 -46.0243 -46.0226 -46.0210 -39.3737 -15.7902 -15.7776 -15.7766 -7.0691 -7.0621 -7.0617 -7.0561 -7.0543 7.2333 11.4890 13.3992 13.7967 14.3960 14.4514 14.6184 15.3060 15.3872 15.6061 15.7303 15.9909 16.6566 17.2764 17.5858 18.4675 19.6659 19.6783 19.7809 21.5576 k =-0.6610 0.5408 0.1803 ( 3270 PWs) bands (ev): -85.4615 -85.4603 -46.0420 -46.0412 -46.0386 -46.0241 -46.0223 -46.0211 -39.3732 -15.7913 -15.7797 -15.7771 -7.0686 -7.0623 -7.0612 -7.0564 -7.0535 7.5701 11.3825 12.8889 13.7299 14.3823 14.6418 14.7263 15.1708 15.3028 15.5433 15.7044 15.9424 16.7853 17.1194 17.7876 18.5576 19.2183 19.5161 19.6357 21.6793 k =-0.6009 0.4808 0.1202 ( 3257 PWs) bands (ev): -85.4612 -85.4606 -46.0429 -46.0411 -46.0367 -46.0260 -46.0218 -46.0209 -39.3730 -15.7907 -15.7824 -15.7772 -7.0675 -7.0629 -7.0611 -7.0564 -7.0527 7.8141 11.4059 12.3941 13.6396 14.3242 14.7267 14.8827 15.1769 15.2916 15.4969 15.6212 15.8325 16.9494 17.0071 17.9709 18.7586 19.0023 19.3604 19.4856 21.8106 k =-0.5408 0.4207 0.0601 ( 3263 PWs) bands (ev): -85.4609 -85.4609 -46.0434 -46.0399 -46.0344 -46.0283 -46.0232 -46.0202 -39.3730 -15.7888 -15.7848 -15.7769 -7.0661 -7.0640 -7.0614 -7.0561 -7.0524 7.8561 11.5565 12.0901 13.5059 14.3098 14.7546 14.9844 15.2467 15.3497 15.4213 15.5909 15.7133 16.8937 17.1720 18.1885 18.7288 19.0849 19.3339 19.5236 21.8158 k =-0.4808 0.3606 0.0000 ( 3263 PWs) bands (ev): -85.4612 -85.4606 -46.0430 -46.0381 -46.0319 -46.0308 -46.0251 -46.0203 -39.3732 -15.7886 -15.7838 -15.7763 -7.0651 -7.0649 -7.0620 -7.0556 -7.0524 7.6762 11.5780 12.2793 13.3680 14.3438 14.7971 15.0358 15.1296 15.3287 15.4518 15.6663 15.6703 16.8424 17.3851 18.5270 18.5821 19.0955 19.4140 19.9535 21.7261 k =-0.7211 0.6009 0.1202 ( 3278 PWs) bands (ev): -85.4616 -85.4603 -46.0436 -46.0420 -46.0404 -46.0222 -46.0207 -46.0205 -39.3730 -15.7931 -15.7787 -15.7778 -7.0698 -7.0613 -7.0607 -7.0575 -7.0536 7.6925 11.2533 13.1397 13.9401 14.3583 14.4916 14.6878 15.1274 15.1753 15.6887 15.8425 15.9924 16.6650 16.9640 17.5264 18.3300 19.1783 19.2951 19.5481 21.1498 k =-0.6610 0.5408 0.0601 ( 3269 PWs) bands (ev): -85.4614 -85.4604 -46.0445 -46.0420 -46.0388 -46.0238 -46.0208 -46.0196 -39.3728 -15.7923 -15.7809 -15.7779 -7.0690 -7.0618 -7.0605 -7.0576 -7.0531 7.8665 11.3366 12.6819 13.8018 14.2811 14.7165 14.7400 15.1128 15.1743 15.5932 15.7947 15.9082 16.8023 16.8993 17.6824 18.5282 18.9543 19.1732 19.4227 21.5357 k =-0.6009 0.4808 0.0000 ( 3257 PWs) bands (ev): -85.4611 -85.4607 -46.0444 -46.0413 -46.0368 -46.0259 -46.0217 -46.0195 -39.3728 -15.7900 -15.7840 -15.7776 -7.0676 -7.0628 -7.0608 -7.0571 -7.0526 7.9244 11.5694 12.1653 13.6688 14.2462 14.7304 14.9066 15.1900 15.2473 15.5062 15.7142 15.7662 16.8736 16.9824 17.8771 18.8238 18.9387 19.1571 19.2825 21.8407 k = 0.0000-0.1202 0.7211 ( 3270 PWs) bands (ev): -85.4615 -85.4603 -46.0452 -46.0421 -46.0405 -46.0221 -46.0206 -46.0191 -39.3727 -15.7941 -15.7791 -15.7782 -7.0701 -7.0609 -7.0603 -7.0582 -7.0534 7.8708 11.2046 13.0412 13.9362 14.3120 14.5535 14.7318 15.0450 15.0802 15.7479 15.8955 15.9774 16.6706 16.8720 17.4994 18.2823 18.9957 19.1103 19.4680 21.0613 k =-0.7211 0.4808 0.2404 ( 3253 PWs) bands (ev): -85.4616 -85.4603 -46.0422 -46.0388 -46.0361 -46.0266 -46.0246 -46.0207 -39.3735 -15.7898 -15.7802 -15.7764 -7.0673 -7.0633 -7.0618 -7.0557 -7.0532 7.4334 11.5290 12.8220 13.4556 14.4002 14.7313 14.8324 15.0834 15.3730 15.5244 15.6747 15.8505 16.7828 17.3696 18.0906 18.6745 19.2861 19.6347 19.8198 22.2135 k =-0.6610 0.4207 0.1803 ( 3262 PWs) bands (ev): -85.4612 -85.4606 -46.0426 -46.0406 -46.0338 -46.0289 -46.0227 -46.0207 -39.3731 -15.7897 -15.7826 -15.7771 -7.0664 -7.0640 -7.0613 -7.0560 -7.0526 7.7350 11.4722 12.3993 13.4616 14.3645 14.8129 14.8835 15.1243 15.3589 15.4507 15.6296 15.7860 16.8649 17.1713 18.2935 18.6575 18.9747 19.4291 19.6426 22.2684 k =-0.6009 0.3606 0.1202 ( 3254 PWs) bands (ev): -85.4609 -85.4609 -46.0425 -46.0414 -46.0314 -46.0313 -46.0214 -46.0213 -39.3730 -15.7894 -15.7838 -15.7773 -7.0654 -7.0649 -7.0611 -7.0561 -7.0523 7.8580 11.4618 12.2212 13.4738 14.3465 14.8129 14.8837 15.2298 15.3497 15.4290 15.5628 15.7628 16.9598 17.0389 18.4130 18.5133 19.0311 19.4123 19.4348 22.2750 k =-0.7211 0.4808 0.1202 ( 3272 PWs) bands (ev): -85.4613 -85.4605 -46.0433 -46.0423 -46.0365 -46.0262 -46.0208 -46.0204 -39.3729 -15.7907 -15.7817 -15.7780 -7.0679 -7.0629 -7.0607 -7.0569 -7.0528 7.8035 11.4402 12.5488 13.5855 14.3517 14.7718 14.7823 15.1154 15.2794 15.4763 15.7629 15.8491 16.8008 16.9953 17.9593 18.6208 18.8878 19.2971 19.4694 22.1675 k =-0.6610 0.4207 0.0601 ( 3260 PWs) bands (ev): -85.4611 -85.4607 -46.0439 -46.0425 -46.0341 -46.0286 -46.0204 -46.0200 -39.3728 -15.7889 -15.7844 -15.7783 -7.0667 -7.0640 -7.0605 -7.0571 -7.0524 7.9286 11.6406 12.1445 13.5003 14.3144 14.7839 14.8582 15.1737 15.2937 15.4095 15.7278 15.7914 16.8795 16.9040 18.1454 18.6027 18.8601 19.2237 19.2644 22.6015 k =-0.6009 0.3606-0.0000 ( 3263 PWs) bands (ev): -85.4610 -85.4608 -46.0437 -46.0419 -46.0315 -46.0312 -46.0212 -46.0199 -39.3729 -15.7875 -15.7858 -15.7779 -7.0653 -7.0652 -7.0607 -7.0567 -7.0523 7.9015 11.7367 11.9997 13.4649 14.3124 14.8036 14.8907 15.1834 15.3648 15.3727 15.7179 15.7200 16.8562 17.0107 18.3751 18.4497 18.9592 19.2538 19.3207 22.6449 k = 0.0000-0.2404 0.7211 ( 3282 PWs) bands (ev): -85.4612 -85.4606 -46.0446 -46.0426 -46.0366 -46.0260 -46.0203 -46.0194 -39.3727 -15.7909 -15.7823 -15.7787 -7.0681 -7.0628 -7.0603 -7.0576 -7.0527 7.9358 11.4745 12.4516 13.5815 14.3226 14.7501 14.7988 15.1295 15.2096 15.4787 15.8180 15.8465 16.8056 16.8717 17.8923 18.6199 18.7552 19.1784 19.3031 22.1615 k = 0.0000-0.3606 0.7211 ( 3268 PWs) bands (ev): -85.4609 -85.4609 -46.0443 -46.0430 -46.0313 -46.0313 -46.0198 -46.0198 -39.3727 -15.7866 -15.7866 -15.7789 -7.0654 -7.0654 -7.0603 -7.0573 -7.0523 7.9697 11.9028 11.9028 13.4174 14.3292 14.8162 14.8162 15.1842 15.3258 15.3258 15.7694 15.7868 16.8573 16.8573 18.3652 18.3652 18.8420 19.1397 19.2116 23.1834 the Fermi energy is 17.6533 ev ! total energy = -1018.67437441 Ry estimated scf accuracy < 6.2E-13 Ry smearing contrib. (-TS) = 0.00143589 Ry internal energy E=F+TS = -1018.67581029 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -541.38504717 Ry hartree contribution = 316.40824318 Ry xc contribution = -146.32701258 Ry ewald contribution = -647.37199373 Ry convergence has been achieved in 25 iterations negative rho (up, down): 6.764E-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 Computing stress (Cartesian axis) and pressure negative rho (up, down): 6.764E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000141 -0.00000000 -0.00000000 0.21 -0.00 -0.00 -0.00000000 0.00000141 0.00000000 -0.00 0.21 0.00 0.00000000 -0.00000000 0.00000141 0.00 -0.00 0.21 Writing output data file ./out/aiida.save/ init_run : 7.24s CPU 7.56s WALL ( 2 calls) electrons : 1309.42s CPU 1341.86s WALL ( 7 calls) update_pot : 2.49s CPU 2.50s WALL ( 5 calls) forces : 10.22s CPU 10.24s WALL ( 7 calls) stress : 16.59s CPU 16.62s WALL ( 7 calls) Called by init_run: wfcinit : 5.91s CPU 6.19s WALL ( 2 calls) potinit : 0.27s CPU 0.27s WALL ( 2 calls) hinit0 : 0.95s CPU 0.97s WALL ( 2 calls) Called by electrons: c_bands : 1152.46s CPU 1179.64s WALL ( 162 calls) sum_band : 150.48s CPU 155.69s WALL ( 162 calls) v_of_rho : 1.47s CPU 1.49s WALL ( 168 calls) newd : 4.90s CPU 4.91s WALL ( 168 calls) mix_rho : 0.29s CPU 0.29s WALL ( 162 calls) Called by c_bands: init_us_2 : 8.64s CPU 8.84s WALL ( 24480 calls) cegterg : 1117.89s CPU 1144.59s WALL ( 11664 calls) Called by *egterg: cdiaghg : 65.92s CPU 66.62s WALL ( 38013 calls) h_psi : 631.37s CPU 654.11s WALL ( 38589 calls) s_psi : 81.64s CPU 82.70s WALL ( 38589 calls) g_psi : 3.48s CPU 3.50s WALL ( 26781 calls) Called by h_psi: h_psi:calbec : 97.25s CPU 101.23s WALL ( 38589 calls) vloc_psi : 451.23s CPU 467.90s WALL ( 38589 calls) add_vuspsi : 81.15s CPU 83.25s WALL ( 38589 calls) General routines calbec : 146.60s CPU 152.21s WALL ( 52773 calls) fft : 0.83s CPU 0.85s WALL ( 2029 calls) ffts : 0.06s CPU 0.06s WALL ( 162 calls) fftw : 493.46s CPU 511.53s WALL ( 2486912 calls) Parallel routines fft_scatt_xy : 61.29s CPU 63.51s WALL ( 2489103 calls) fft_scatt_yz : 116.78s CPU 121.20s WALL ( 2489103 calls) PWSCF : 22m26.54s CPU 22m59.50s WALL This run was terminated on: 19:31:10 12May2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=