Program PWSCF v.4.2.1 starts on 3Sep2010 at 20:48:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... Warning: card &CELL ignored Warning: card / ignored Title: Au3Cluster bravais-lattice index = 2 lattice parameter (a_0) = 26.0000 a.u. unit-cell volume = 4394.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 33.00 number of Kohn-Sham states= 21 kinetic-energy cutoff = 72.0000 Ry charge density cutoff = 560.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 50 celldm(1)= 26.000000 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 a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1279 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.97000 Au( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Au tau( 2) = ( 0.2987221 0.0000000 0.0000000 ) 3 Au tau( 3) = ( 0.0000000 0.2987221 0.0000000 ) number of k points= 6 gaussian broad. (Ry)= 0.0100 ngauss = -99 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 3) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.5000000 k( 6) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.5000000 G cutoff = 9589.0368 ( 983537 G-vectors) FFT grid: (144,144,144) G cutoff = 4931.5047 ( 362763 G-vectors) smooth grid: (100,100,100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 14.52 Mb ( 45325, 21) NL pseudopotentials 26.97 Mb ( 45325, 39) Each V/rho on FFT grid 45.56 Mb (2985984) Each G-vector array 7.50 Mb ( 983537) G-vector shells 0.02 Mb ( 3200) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.01 Mb ( 39, 21) Arrays for rho mixing 364.50 Mb (2985984, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 32.99967, renormalised to 33.00000 negative rho (up, down): 0.142E-06 0.000E+00 Starting wfc are 27 atomic wfcs total cpu time spent up to now is 28.76 secs per-process dynamical memory: 595.6 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 2.04E-05, avg # of iterations = 2.9 negative rho (up, down): 0.537E-07 0.000E+00 total cpu time spent up to now is 128.31 secs total energy = -262.75401400 Ry Harris-Foulkes estimate = -262.75480325 Ry estimated scf accuracy < 0.00732923 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.22E-05, avg # of iterations = 3.0 total cpu time spent up to now is 186.92 secs total energy = -262.75238873 Ry Harris-Foulkes estimate = -262.75409690 Ry estimated scf accuracy < 0.00480678 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.46E-05, avg # of iterations = 3.8 total cpu time spent up to now is 255.55 secs total energy = -262.75325818 Ry Harris-Foulkes estimate = -262.75335615 Ry estimated scf accuracy < 0.00062195 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.88E-06, avg # of iterations = 3.3 total cpu time spent up to now is 318.23 secs total energy = -262.75335677 Ry Harris-Foulkes estimate = -262.75331276 Ry estimated scf accuracy < 0.00037597 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 376.92 secs total energy = -262.75337153 Ry Harris-Foulkes estimate = -262.75337839 Ry estimated scf accuracy < 0.00022233 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 453.48 secs total energy = -262.75340794 Ry Harris-Foulkes estimate = -262.75340313 Ry estimated scf accuracy < 0.00001896 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.75E-08, avg # of iterations = 3.8 total cpu time spent up to now is 538.42 secs total energy = -262.75340093 Ry Harris-Foulkes estimate = -262.75341247 Ry estimated scf accuracy < 0.00002966 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.75E-08, avg # of iterations = 3.9 total cpu time spent up to now is 626.82 secs total energy = -262.75340891 Ry Harris-Foulkes estimate = -262.75341041 Ry estimated scf accuracy < 0.00000779 Ry iteration # 9 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 701.08 secs total energy = -262.75340894 Ry Harris-Foulkes estimate = -262.75340928 Ry estimated scf accuracy < 0.00000238 Ry iteration # 10 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 7.22E-09, avg # of iterations = 3.1 total cpu time spent up to now is 776.09 secs total energy = -262.75340830 Ry Harris-Foulkes estimate = -262.75340905 Ry estimated scf accuracy < 0.00000149 Ry iteration # 11 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 4.50E-09, avg # of iterations = 3.9 total cpu time spent up to now is 864.25 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -5.6492 -5.5590 -5.5069 -5.4865 -5.4466 -5.4257 -5.3998 -5.3922 -5.3557 -5.3539 -5.3424 -5.3412 -5.3403 -5.3302 -5.3216 -4.7196 -4.2276 -3.6243 0.1081 0.4156 0.4308 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -5.6492 -5.5590 -5.5070 -5.4866 -5.4467 -5.4260 -5.3993 -5.3917 -5.3554 -5.3542 -5.3424 -5.3411 -5.3411 -5.3304 -5.3213 -4.7005 -4.2448 -3.6309 -0.0137 0.1286 0.3671 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -5.6601 -5.5417 -5.5414 -5.4901 -5.4339 -5.4249 -5.3948 -5.3836 -5.3605 -5.3586 -5.3438 -5.3428 -5.3386 -5.3298 -5.3111 -4.7750 -3.9936 -3.7905 -0.1225 0.2865 0.5568 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -5.6600 -5.5417 -5.5414 -5.4902 -5.4339 -5.4252 -5.3944 -5.3832 -5.3604 -5.3583 -5.3438 -5.3438 -5.3385 -5.3301 -5.3110 -4.7610 -4.0069 -3.7958 -0.1558 -0.0036 0.4610 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -5.6491 -5.5590 -5.5070 -5.4866 -5.4473 -5.4259 -5.3994 -5.3916 -5.3557 -5.3533 -5.3423 -5.3411 -5.3407 -5.3304 -5.3215 -4.7015 -4.2359 -3.6447 0.0362 0.1121 0.3136 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -5.6396 -5.5571 -5.4847 -5.4825 -5.4634 -5.4268 -5.4046 -5.3967 -5.3501 -5.3490 -5.3473 -5.3463 -5.3409 -5.3333 -5.3240 -4.5284 -4.5120 -3.5542 0.0413 0.3316 0.6209 the Fermi energy is -4.2227 ev ! total energy = -262.75340830 Ry Harris-Foulkes estimate = -262.75340880 Ry estimated scf accuracy < 0.00000066 Ry The total energy is the sum of the following terms: one-electron contribution = -198.82681434 Ry hartree contribution = 117.83655345 Ry xc contribution = -103.93680450 Ry ewald contribution = -77.80990701 Ry smearing contrib. (-TS) = -0.01643590 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01676214 0.01676214 0.00000000 atom 2 type 1 force = -0.00018949 -0.01657265 0.00000000 atom 3 type 1 force = -0.01657265 -0.00018949 0.00000000 Total force = 0.033336 Total SCF correction = 0.003920 SCF correction compared to forces is too large, reduce conv_thr BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -262.7534083042 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.133039858 0.133039858 0.000000000 Au 4.108496066 -0.131535924 0.000000000 Au -0.131535924 4.108496066 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 901.40 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 26.9 total cpu time spent up to now is 1352.78 secs total energy = -262.77206548 Ry Harris-Foulkes estimate = -262.77212317 Ry estimated scf accuracy < 0.00050080 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.52E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1426.84 secs total energy = -262.77202697 Ry Harris-Foulkes estimate = -262.77207662 Ry estimated scf accuracy < 0.00026907 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 8.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1500.96 secs total energy = -262.77202002 Ry Harris-Foulkes estimate = -262.77203933 Ry estimated scf accuracy < 0.00010156 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 3.08E-07, avg # of iterations = 3.1 total cpu time spent up to now is 1576.19 secs total energy = -262.77203398 Ry Harris-Foulkes estimate = -262.77203126 Ry estimated scf accuracy < 0.00002293 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.95E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1650.79 secs total energy = -262.77203462 Ry Harris-Foulkes estimate = -262.77203641 Ry estimated scf accuracy < 0.00000801 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.43E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1737.10 secs total energy = -262.77203645 Ry Harris-Foulkes estimate = -262.77203694 Ry estimated scf accuracy < 0.00000219 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1809.84 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -5.7656 -5.6142 -5.5599 -5.5369 -5.4743 -5.4543 -5.4181 -5.4069 -5.3670 -5.3660 -5.3453 -5.3450 -5.3413 -5.3315 -5.3188 -4.7803 -4.2588 -3.5121 0.0731 0.3861 0.4072 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -5.7654 -5.6142 -5.5599 -5.5371 -5.4744 -5.4545 -5.4177 -5.4065 -5.3669 -5.3661 -5.3455 -5.3451 -5.3414 -5.3317 -5.3186 -4.7633 -4.2746 -3.5190 -0.0290 0.0977 0.3511 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -5.7729 -5.6077 -5.5903 -5.5384 -5.4612 -5.4585 -5.4097 -5.3995 -5.3712 -5.3676 -5.3522 -5.3432 -5.3414 -5.3323 -5.3056 -4.8371 -3.9866 -3.7285 -0.1237 0.2558 0.5671 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -5.7727 -5.6077 -5.5903 -5.5385 -5.4611 -5.4587 -5.4095 -5.3992 -5.3708 -5.3675 -5.3530 -5.3433 -5.3413 -5.3325 -5.3055 -4.8248 -3.9989 -3.7339 -0.1604 -0.0189 0.4969 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -5.7654 -5.6142 -5.5598 -5.5370 -5.4749 -5.4545 -5.4178 -5.4064 -5.3668 -5.3660 -5.3453 -5.3450 -5.3413 -5.3318 -5.3188 -4.7661 -4.2660 -3.5279 0.0058 0.0870 0.2972 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -5.7589 -5.6097 -5.5382 -5.5356 -5.4836 -5.4466 -5.4296 -5.4125 -5.3664 -5.3593 -5.3521 -5.3520 -5.3396 -5.3346 -5.3191 -4.5930 -4.5611 -3.4055 -0.0228 0.3144 0.6270 the Fermi energy is -4.2481 ev ! total energy = -262.77203627 Ry Harris-Foulkes estimate = -262.77203660 Ry estimated scf accuracy < 0.00000083 Ry The total energy is the sum of the following terms: one-electron contribution = -203.35800414 Ry hartree contribution = 120.06087988 Ry xc contribution = -103.92918248 Ry ewald contribution = -75.53116078 Ry smearing contrib. (-TS) = -0.01456875 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01914191 0.01914191 0.00000000 atom 2 type 1 force = 0.00155831 -0.02070022 0.00000000 atom 3 type 1 force = -0.02070022 0.00155831 0.00000000 Total force = 0.039933 Total SCF correction = 0.002567 number of scf cycles = 2 number of bfgs steps = 1 energy old = -262.7534083042 Ry energy new = -262.7720362669 Ry CASE: energy _new < energy _old uphill step: resetting bfgs history new trust radius = 0.8000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.335966758 0.335966758 0.000000000 Au 4.125015953 -0.350982711 0.000000000 Au -0.350982711 4.125015953 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 1847.39 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 28.8 total cpu time spent up to now is 2328.15 secs total energy = -262.80723295 Ry Harris-Foulkes estimate = -262.80758117 Ry estimated scf accuracy < 0.00265602 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 8.05E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2401.64 secs total energy = -262.80690794 Ry Harris-Foulkes estimate = -262.80728670 Ry estimated scf accuracy < 0.00139332 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 4.22E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2475.81 secs total energy = -262.80696173 Ry Harris-Foulkes estimate = -262.80701993 Ry estimated scf accuracy < 0.00031814 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 9.64E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2550.78 secs total energy = -262.80698203 Ry Harris-Foulkes estimate = -262.80698718 Ry estimated scf accuracy < 0.00010553 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 3.20E-07, avg # of iterations = 3.2 total cpu time spent up to now is 2628.25 secs total energy = -262.80698484 Ry Harris-Foulkes estimate = -262.80699910 Ry estimated scf accuracy < 0.00004117 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.25E-07, avg # of iterations = 3.3 total cpu time spent up to now is 2706.78 secs total energy = -262.80699423 Ry Harris-Foulkes estimate = -262.80699225 Ry estimated scf accuracy < 0.00000553 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.68E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2796.05 secs total energy = -262.80699227 Ry Harris-Foulkes estimate = -262.80699829 Ry estimated scf accuracy < 0.00001909 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.68E-08, avg # of iterations = 3.7 total cpu time spent up to now is 2880.37 secs total energy = -262.80699381 Ry Harris-Foulkes estimate = -262.80699404 Ry estimated scf accuracy < 0.00000247 Ry iteration # 9 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 7.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2953.97 secs total energy = -262.80699310 Ry Harris-Foulkes estimate = -262.80699387 Ry estimated scf accuracy < 0.00000162 Ry iteration # 10 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 4.91E-09, avg # of iterations = 3.8 total cpu time spent up to now is 3040.20 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.0553 -5.7362 -5.6609 -5.6377 -5.5160 -5.5069 -5.4542 -5.4457 -5.4005 -5.3968 -5.3525 -5.3520 -5.3320 -5.3294 -5.3050 -4.8720 -4.3279 -3.3029 0.0320 0.3178 0.3717 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.0550 -5.7362 -5.6609 -5.6377 -5.5160 -5.5070 -5.4541 -5.4456 -5.4008 -5.3962 -5.3526 -5.3520 -5.3321 -5.3295 -5.3050 -4.8585 -4.3412 -3.3100 -0.0552 0.0560 0.3079 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.0644 -5.7498 -5.6582 -5.6487 -5.5191 -5.5080 -5.4438 -5.4395 -5.4038 -5.3801 -5.3773 -5.3471 -5.3332 -5.3305 -5.2866 -4.9245 -4.0295 -3.5886 -0.1115 0.2050 0.5851 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.0641 -5.7498 -5.6582 -5.6487 -5.5191 -5.5079 -5.4437 -5.4395 -5.4032 -5.3806 -5.3772 -5.3471 -5.3334 -5.3305 -5.2867 -4.9147 -4.0398 -3.5941 -0.1693 -0.0335 0.5523 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -6.0551 -5.7362 -5.6609 -5.6377 -5.5162 -5.5070 -5.4541 -5.4454 -5.4005 -5.3966 -5.3525 -5.3520 -5.3320 -5.3296 -5.3051 -4.8621 -4.3337 -3.3133 -0.0304 0.0497 0.2645 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -6.0463 -5.7180 -5.6634 -5.6373 -5.4978 -5.4830 -5.4764 -5.4632 -5.4081 -5.3859 -5.3620 -5.3575 -5.3349 -5.3323 -5.3049 -4.7247 -4.6179 -3.1253 -0.1311 0.2845 0.5671 the Fermi energy is -4.3117 ev ! total energy = -262.80699349 Ry Harris-Foulkes estimate = -262.80699352 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -211.23792899 Ry hartree contribution = 123.93585834 Ry xc contribution = -103.92380987 Ry ewald contribution = -71.56776798 Ry smearing contrib. (-TS) = -0.01334499 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01819212 0.01819212 0.00000000 atom 2 type 1 force = 0.00974876 -0.02794088 0.00000000 atom 3 type 1 force = -0.02794088 0.00974876 0.00000000 Total force = 0.049126 Total SCF correction = 0.000584 number of scf cycles = 3 number of bfgs steps = 2 energy old = -262.7720362669 Ry energy new = -262.8069934909 Ry CASE: energy _new < energy _old uphill step: resetting bfgs history new trust radius = 0.8000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.492736642 0.492736642 0.000000000 Au 4.209025485 -0.591762127 0.000000000 Au -0.591762127 4.209025485 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 negative rho (up, down): 0.536E-05 0.000E+00 total cpu time spent up to now is 3078.01 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 28.5 negative rho (up, down): 0.412E-05 0.000E+00 total cpu time spent up to now is 3554.73 secs total energy = -262.85389441 Ry Harris-Foulkes estimate = -262.85559916 Ry estimated scf accuracy < 0.01182144 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 3.58E-05, avg # of iterations = 3.0 negative rho (up, down): 0.116E-05 0.000E+00 total cpu time spent up to now is 3627.92 secs total energy = -262.85162932 Ry Harris-Foulkes estimate = -262.85407668 Ry estimated scf accuracy < 0.00615673 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.87E-05, avg # of iterations = 3.3 negative rho (up, down): 0.204E-06 0.000E+00 total cpu time spent up to now is 3705.45 secs total energy = -262.85254008 Ry Harris-Foulkes estimate = -262.85262500 Ry estimated scf accuracy < 0.00052268 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.58E-06, avg # of iterations = 3.1 total cpu time spent up to now is 3781.34 secs total energy = -262.85253314 Ry Harris-Foulkes estimate = -262.85258583 Ry estimated scf accuracy < 0.00025519 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 7.73E-07, avg # of iterations = 3.2 total cpu time spent up to now is 3858.37 secs total energy = -262.85252330 Ry Harris-Foulkes estimate = -262.85258195 Ry estimated scf accuracy < 0.00017072 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.17E-07, avg # of iterations = 3.3 total cpu time spent up to now is 3938.22 secs total energy = -262.85255894 Ry Harris-Foulkes estimate = -262.85255732 Ry estimated scf accuracy < 0.00001756 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.32E-08, avg # of iterations = 3.3 total cpu time spent up to now is 4016.32 secs total energy = -262.85255855 Ry Harris-Foulkes estimate = -262.85256117 Ry estimated scf accuracy < 0.00000968 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4090.66 secs total energy = -262.85255886 Ry Harris-Foulkes estimate = -262.85255939 Ry estimated scf accuracy < 0.00000219 Ry iteration # 9 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.64E-09, avg # of iterations = 3.8 total cpu time spent up to now is 4177.66 secs total energy = -262.85255906 Ry Harris-Foulkes estimate = -262.85256000 Ry estimated scf accuracy < 0.00000206 Ry iteration # 10 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.24E-09, avg # of iterations = 3.3 total cpu time spent up to now is 4255.41 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.6752 -5.9828 -5.9396 -5.6355 -5.5558 -5.5381 -5.4856 -5.4853 -5.4445 -5.4411 -5.3216 -5.3209 -5.2567 -5.2439 -5.2089 -4.9638 -4.4012 -3.0181 0.0589 0.2435 0.3143 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.6750 -5.9828 -5.9396 -5.6355 -5.5558 -5.5381 -5.4857 -5.4854 -5.4447 -5.4406 -5.3216 -5.3210 -5.2566 -5.2439 -5.2090 -4.9538 -4.4109 -3.0255 -0.0834 0.0766 0.2460 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.6856 -5.9973 -5.9378 -5.6256 -5.5617 -5.5447 -5.4810 -5.4807 -5.4495 -5.4290 -5.3311 -5.3170 -5.2625 -5.2386 -5.1920 -5.0057 -4.1687 -3.3109 -0.0891 0.1660 0.5916 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.6854 -5.9973 -5.9377 -5.6256 -5.5617 -5.5446 -5.4811 -5.4808 -5.4490 -5.4293 -5.3311 -5.3170 -5.2625 -5.2386 -5.1921 -4.9978 -4.1762 -3.3168 -0.1847 -0.0256 0.5856 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -6.6751 -5.9828 -5.9396 -5.6354 -5.5559 -5.5381 -5.4855 -5.4854 -5.4445 -5.4409 -5.3216 -5.3210 -5.2568 -5.2439 -5.2090 -4.9570 -4.4051 -3.0255 -0.0343 0.0384 0.2154 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -6.6645 -5.9658 -5.9413 -5.6553 -5.5346 -5.5305 -5.4970 -5.4912 -5.4531 -5.4311 -5.3265 -5.3184 -5.2632 -5.2490 -5.2141 -4.8870 -4.6069 -2.7790 -0.2094 0.2375 0.4822 the Fermi energy is -4.3822 ev ! total energy = -262.85255941 Ry Harris-Foulkes estimate = -262.85255944 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -220.40329064 Ry hartree contribution = 128.44594448 Ry xc contribution = -103.93557517 Ry ewald contribution = -66.94508610 Ry smearing contrib. (-TS) = -0.01455197 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01267884 0.01267884 0.00000000 atom 2 type 1 force = 0.02362573 -0.03630456 0.00000000 atom 3 type 1 force = -0.03630456 0.02362573 0.00000000 Total force = 0.063827 Total SCF correction = 0.000635 number of scf cycles = 4 number of bfgs steps = 3 energy old = -262.8069934909 Ry energy new = -262.8525594100 Ry CASE: energy _new < energy _old uphill step: resetting bfgs history new trust radius = 0.8000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.576830729 0.576830729 0.000000000 Au 4.365726275 -0.832557004 0.000000000 Au -0.832557004 4.365726275 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 negative rho (up, down): 0.181E-03 0.000E+00 total cpu time spent up to now is 4292.76 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 28.2 negative rho (up, down): 0.147E-03 0.000E+00 total cpu time spent up to now is 4765.58 secs total energy = -262.86113926 Ry Harris-Foulkes estimate = -262.87322759 Ry estimated scf accuracy < 0.07323422 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.22E-04, avg # of iterations = 3.0 negative rho (up, down): 0.116E-03 0.000E+00 total cpu time spent up to now is 4840.53 secs total energy = -262.86372093 Ry Harris-Foulkes estimate = -262.86611603 Ry estimated scf accuracy < 0.01594098 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 4.83E-05, avg # of iterations = 3.0 negative rho (up, down): 0.274E-04 0.000E+00 total cpu time spent up to now is 4913.92 secs total energy = -262.85968892 Ry Harris-Foulkes estimate = -262.86397187 Ry estimated scf accuracy < 0.00904834 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.74E-05, avg # of iterations = 3.3 negative rho (up, down): 0.134E-04 0.000E+00 total cpu time spent up to now is 4992.49 secs total energy = -262.86110570 Ry Harris-Foulkes estimate = -262.86141975 Ry estimated scf accuracy < 0.00105175 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 3.19E-06, avg # of iterations = 3.4 total cpu time spent up to now is 5072.77 secs total energy = -262.86115665 Ry Harris-Foulkes estimate = -262.86133974 Ry estimated scf accuracy < 0.00081184 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.46E-06, avg # of iterations = 3.1 total cpu time spent up to now is 5147.73 secs total energy = -262.86115132 Ry Harris-Foulkes estimate = -262.86122174 Ry estimated scf accuracy < 0.00038163 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.16E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5221.10 secs total energy = -262.86116555 Ry Harris-Foulkes estimate = -262.86117809 Ry estimated scf accuracy < 0.00003906 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.18E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5310.97 secs total energy = -262.86118098 Ry Harris-Foulkes estimate = -262.86121753 Ry estimated scf accuracy < 0.00031381 Ry iteration # 9 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5385.07 secs total energy = -262.86117564 Ry Harris-Foulkes estimate = -262.86118995 Ry estimated scf accuracy < 0.00007223 Ry iteration # 10 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5459.24 secs total energy = -262.86118256 Ry Harris-Foulkes estimate = -262.86118326 Ry estimated scf accuracy < 0.00000191 Ry iteration # 11 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.79E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5545.93 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -8.3462 -7.0172 -7.0012 -5.7370 -5.7350 -5.5249 -5.4972 -5.4607 -5.4335 -5.4315 -5.2811 -5.2798 -5.2430 -4.9794 -4.9542 -4.8893 -4.3900 -2.6153 0.1392 0.1738 0.2590 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -8.3462 -7.0172 -7.0012 -5.7371 -5.7349 -5.5251 -5.4971 -5.4606 -5.4337 -5.4314 -5.2810 -5.2798 -5.2375 -4.9796 -4.9541 -4.8895 -4.3945 -2.6235 -0.1213 0.1473 0.2216 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -8.3488 -7.0196 -7.0010 -5.7395 -5.7339 -5.5172 -5.5038 -5.4679 -5.4323 -5.4305 -5.2825 -5.2777 -5.2517 -4.9757 -4.9503 -4.8836 -4.2680 -2.8636 -0.0780 0.1354 0.5912 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -8.3488 -7.0196 -7.0010 -5.7395 -5.7337 -5.5172 -5.5037 -5.4678 -5.4324 -5.4304 -5.2825 -5.2777 -5.2468 -4.9756 -4.9502 -4.8839 -4.2720 -2.8704 -0.2064 -0.0063 0.5979 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -8.3462 -7.0172 -7.0012 -5.7370 -5.7350 -5.5249 -5.4972 -5.4606 -5.4335 -5.4315 -5.2810 -5.2798 -5.2393 -4.9797 -4.9542 -4.8894 -4.3910 -2.6216 -0.0643 0.0996 0.1848 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -8.3436 -7.0147 -7.0013 -5.7361 -5.7341 -5.5332 -5.4908 -5.4526 -5.4349 -5.4331 -5.2821 -5.2780 -5.2273 -4.9889 -4.9580 -4.8954 -4.4900 -2.3671 -0.2056 0.1459 0.4445 the Fermi energy is -4.3582 ev ! total energy = -262.86118314 Ry Harris-Foulkes estimate = -262.86118318 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -234.86351769 Ry hartree contribution = 135.51001232 Ry xc contribution = -104.03241441 Ry ewald contribution = -59.45696811 Ry smearing contrib. (-TS) = -0.01829525 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00682152 0.00682152 0.00000000 atom 2 type 1 force = -0.07879929 0.07197777 0.00000000 atom 3 type 1 force = 0.07197777 -0.07879929 0.00000000 Total force = 0.151239 Total SCF correction = 0.000186 number of scf cycles = 5 number of bfgs steps = 4 energy old = -262.8525594100 Ry energy new = -262.8611831400 Ry CASE: energy _new < energy _old new trust radius = 0.8000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.501270084 0.501270084 0.000000000 Au 4.202204575 -0.593474658 0.000000000 Au -0.593474658 4.202204575 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 negative rho (up, down): 0.722E-03 0.000E+00 total cpu time spent up to now is 5583.42 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 28.2 negative rho (up, down): 0.576E-03 0.000E+00 total cpu time spent up to now is 6054.60 secs total energy = -262.85698043 Ry Harris-Foulkes estimate = -262.86275555 Ry estimated scf accuracy < 0.03634595 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.10E-04, avg # of iterations = 3.0 negative rho (up, down): 0.272E-03 0.000E+00 total cpu time spent up to now is 6127.89 secs total energy = -262.85013333 Ry Harris-Foulkes estimate = -262.85762128 Ry estimated scf accuracy < 0.01847380 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.60E-05, avg # of iterations = 3.2 negative rho (up, down): 0.173E-03 0.000E+00 total cpu time spent up to now is 6204.91 secs total energy = -262.85252836 Ry Harris-Foulkes estimate = -262.85297800 Ry estimated scf accuracy < 0.00222354 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 6.74E-06, avg # of iterations = 3.0 negative rho (up, down): 0.103E-03 0.000E+00 total cpu time spent up to now is 6278.26 secs total energy = -262.85253782 Ry Harris-Foulkes estimate = -262.85279409 Ry estimated scf accuracy < 0.00106283 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 3.22E-06, avg # of iterations = 3.3 negative rho (up, down): 0.270E-05 0.000E+00 total cpu time spent up to now is 6356.92 secs total energy = -262.85258503 Ry Harris-Foulkes estimate = -262.85272430 Ry estimated scf accuracy < 0.00069920 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.12E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6430.95 secs total energy = -262.85259597 Ry Harris-Foulkes estimate = -262.85262077 Ry estimated scf accuracy < 0.00015515 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 4.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6506.33 secs total energy = -262.85259565 Ry Harris-Foulkes estimate = -262.85260832 Ry estimated scf accuracy < 0.00003229 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 9.79E-08, avg # of iterations = 3.7 total cpu time spent up to now is 6592.27 secs total energy = -262.85260601 Ry Harris-Foulkes estimate = -262.85260572 Ry estimated scf accuracy < 0.00000565 Ry iteration # 9 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.71E-08, avg # of iterations = 3.1 total cpu time spent up to now is 6668.20 secs total energy = -262.85260381 Ry Harris-Foulkes estimate = -262.85260682 Ry estimated scf accuracy < 0.00000980 Ry iteration # 10 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.71E-08, avg # of iterations = 3.5 total cpu time spent up to now is 6748.48 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.6652 -5.9795 -5.9351 -5.6405 -5.5572 -5.5402 -5.4857 -5.4854 -5.4455 -5.4419 -5.3244 -5.3236 -5.2598 -5.2474 -5.2127 -4.9643 -4.4032 -3.0185 0.0586 0.2420 0.3135 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.6650 -5.9795 -5.9351 -5.6405 -5.5572 -5.5401 -5.4858 -5.4855 -5.4458 -5.4414 -5.3244 -5.3237 -5.2597 -5.2474 -5.2128 -4.9544 -4.4129 -3.0258 -0.0839 0.0759 0.2455 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -6.6761 -5.9948 -5.9331 -5.6295 -5.5626 -5.5474 -5.4810 -5.4806 -5.4504 -5.4295 -5.3344 -5.3196 -5.2669 -5.2417 -5.1950 -5.0065 -4.1649 -3.3190 -0.0906 0.1643 0.5992 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -6.6758 -5.9947 -5.9330 -5.6295 -5.5626 -5.5474 -5.4810 -5.4806 -5.4499 -5.4299 -5.3343 -5.3196 -5.2669 -5.2417 -5.1951 -4.9986 -4.1725 -3.3249 -0.1860 -0.0270 0.5942 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -6.6650 -5.9795 -5.9351 -5.6404 -5.5573 -5.5402 -5.4856 -5.4855 -5.4456 -5.4417 -5.3243 -5.3237 -5.2599 -5.2474 -5.2127 -4.9576 -4.4071 -3.0258 -0.0362 0.0395 0.2150 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -6.6540 -5.9612 -5.9370 -5.6624 -5.5354 -5.5318 -5.4975 -5.4917 -5.4541 -5.4315 -5.3295 -5.3213 -5.2654 -5.2527 -5.2183 -4.8861 -4.6129 -2.7735 -0.2125 0.2384 0.4797 the Fermi energy is -4.3838 ev ! total energy = -262.85260454 Ry Harris-Foulkes estimate = -262.85260486 Ry estimated scf accuracy < 0.00000074 Ry The total energy is the sum of the following terms: one-electron contribution = -220.51767318 Ry hartree contribution = 128.50179907 Ry xc contribution = -103.93491654 Ry ewald contribution = -66.88733967 Ry smearing contrib. (-TS) = -0.01447422 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01260075 0.01260075 0.00000000 atom 2 type 1 force = 0.02359399 -0.03619474 0.00000000 atom 3 type 1 force = -0.03619474 0.02359399 0.00000000 Total force = 0.063648 Total SCF correction = 0.001655 number of scf cycles = 6 number of bfgs steps = 5 energy old = -262.8611831400 Ry energy new = -262.8526045446 Ry CASE: energy _new > energy _old new trust radius = 0.3768641739 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.541235604 0.541235604 0.000000000 Au 4.288694437 -0.719930041 0.000000000 Au -0.719930041 4.288694437 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 negative rho (up, down): 0.342E-05 0.000E+00 total cpu time spent up to now is 6785.88 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 26.1 negative rho (up, down): 0.217E-05 0.000E+00 total cpu time spent up to now is 7227.10 secs total energy = -262.87629448 Ry Harris-Foulkes estimate = -262.87775514 Ry estimated scf accuracy < 0.00964166 Ry iteration # 2 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.92E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7300.34 secs total energy = -262.87468887 Ry Harris-Foulkes estimate = -262.87646905 Ry estimated scf accuracy < 0.00480977 Ry iteration # 3 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.46E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7375.86 secs total energy = -262.87517077 Ry Harris-Foulkes estimate = -262.87527813 Ry estimated scf accuracy < 0.00046528 Ry iteration # 4 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.41E-06, avg # of iterations = 3.2 total cpu time spent up to now is 7452.21 secs total energy = -262.87515526 Ry Harris-Foulkes estimate = -262.87521504 Ry estimated scf accuracy < 0.00018281 Ry iteration # 5 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 5.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7526.20 secs total energy = -262.87516445 Ry Harris-Foulkes estimate = -262.87517429 Ry estimated scf accuracy < 0.00004658 Ry iteration # 6 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 1.41E-07, avg # of iterations = 3.2 total cpu time spent up to now is 7602.29 secs total energy = -262.87517294 Ry Harris-Foulkes estimate = -262.87517162 Ry estimated scf accuracy < 0.00000701 Ry iteration # 7 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.13E-08, avg # of iterations = 3.6 total cpu time spent up to now is 7685.47 secs total energy = -262.87517063 Ry Harris-Foulkes estimate = -262.87517542 Ry estimated scf accuracy < 0.00001454 Ry iteration # 8 ecut= 72.00 Ry beta=0.10 CG style diagonalization ethr = 2.13E-08, avg # of iterations = 3.4 total cpu time spent up to now is 7763.37 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -7.3558 -6.3402 -6.3152 -5.6037 -5.5550 -5.5469 -5.5125 -5.5018 -5.4861 -5.4821 -5.2809 -5.2803 -5.1394 -5.1141 -5.0792 -5.0433 -4.4176 -2.8151 0.1113 0.2059 0.2770 k = 0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -7.3557 -6.3402 -6.3151 -5.6037 -5.5550 -5.5467 -5.5127 -5.5018 -5.4863 -5.4818 -5.2809 -5.2804 -5.1385 -5.1141 -5.0775 -5.0381 -4.4248 -2.8229 -0.0990 0.1320 0.2063 k = 0.2500 0.2500 0.2500 ( 45299 PWs) bands (ev): -7.3618 -6.3473 -6.3146 -5.5838 -5.5825 -5.5296 -5.5269 -5.4950 -5.4830 -5.4810 -5.2845 -5.2779 -5.1362 -5.1095 -5.0874 -5.0575 -4.2480 -3.0823 -0.0774 0.1547 0.5856 k =-0.2500-0.2500 0.7500 ( 45325 PWs) bands (ev): -7.3617 -6.3472 -6.3145 -5.5838 -5.5825 -5.5296 -5.5267 -5.4951 -5.4832 -5.4808 -5.2845 -5.2780 -5.1361 -5.1094 -5.0806 -5.0577 -4.2539 -3.0887 -0.1925 -0.0118 0.5878 k = 0.7500 0.2500 0.2500 ( 45325 PWs) bands (ev): -7.3557 -6.3402 -6.3152 -5.6037 -5.5551 -5.5468 -5.5125 -5.5018 -5.4861 -5.4820 -5.2808 -5.2804 -5.1391 -5.1141 -5.0780 -5.0398 -4.4201 -2.8218 -0.0405 0.0717 0.1866 k =-0.7500 0.2500-0.2500 ( 45325 PWs) bands (ev): -7.3496 -6.3328 -6.3157 -5.6130 -5.5527 -5.5395 -5.5264 -5.4901 -5.4871 -5.4836 -5.2832 -5.2783 -5.1437 -5.1188 -5.0750 -5.0120 -4.5626 -2.5680 -0.2154 0.1997 0.4553 the Fermi energy is -4.3962 ev ! total energy = -262.87517227 Ry Harris-Foulkes estimate = -262.87517255 Ry estimated scf accuracy < 0.00000068 Ry The total energy is the sum of the following terms: one-electron contribution = -226.98685281 Ry hartree contribution = 131.67817330 Ry xc contribution = -103.96709181 Ry ewald contribution = -63.58320167 Ry smearing contrib. (-TS) = -0.01619928 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00869968 0.00869968 0.00000000 atom 2 type 1 force = 0.00840953 -0.01710921 0.00000000 atom 3 type 1 force = -0.01710921 0.00840953 0.00000000 Total force = 0.029635 Total SCF correction = 0.000793 number of scf cycles = 7 number of bfgs steps = 5 energy old = -262.8611831400 Ry energy new = -262.8751722664 Ry CASE: energy _new < energy _old new trust radius = 0.0711591023 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Au 0.552345710 0.552345710 0.000000000 Au 4.299323126 -0.741668836 0.000000000 Au -0.741668836 4.299323126 0.000000000 Writing output data file Au3.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 7804.01 secs per-process dynamical memory: 619.0 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.10 CG style diagonalization c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged