Program PWSCF v.4.2.1 starts on 10Sep2010 at 12:16:24 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 &IONS ignored Warning: card ION_DYNAMICS='BFGS' ignored Warning: card / ignored 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 PBX PBC (1434) EXX-fraction = 0.00 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 33.16 secs per-process dynamical memory: 507.3 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 151.57 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 220.08 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 300.58 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 373.79 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 442.30 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 516.06 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 597.91 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 680.98 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 749.81 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 819.50 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 901.71 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 Writing output data file Au3.save init_run : 31.49s CPU 32.75s WALL ( 1 calls) electrons : 856.48s CPU 868.55s WALL ( 1 calls) Called by init_run: wfcinit : 15.14s CPU 15.50s WALL ( 1 calls) potinit : 3.69s CPU 4.01s WALL ( 1 calls) Called by electrons: c_bands : 568.07s CPU 571.13s WALL ( 12 calls) sum_band : 160.00s CPU 163.55s WALL ( 12 calls) v_of_rho : 37.32s CPU 40.10s WALL ( 12 calls) newd : 90.75s CPU 92.96s WALL ( 12 calls) mix_rho : 5.57s CPU 5.71s WALL ( 12 calls) Called by c_bands: init_us_2 : 4.84s CPU 4.87s WALL ( 150 calls) ccgdiagg : 451.14s CPU 452.42s WALL ( 72 calls) wfcrot : 129.22s CPU 129.74s WALL ( 66 calls) Called by *cgdiagg: h_psi : 465.48s CPU 466.89s WALL ( 3735 calls) s_psi : 54.65s CPU 54.78s WALL ( 7404 calls) cdiaghg : 0.02s CPU 0.10s WALL ( 66 calls) Called by h_psi: add_vuspsi : 27.01s CPU 27.12s WALL ( 3735 calls) General routines calbec : 55.02s CPU 55.15s WALL ( 7476 calls) cft3 : 22.56s CPU 22.75s WALL ( 192 calls) cft3s : 295.67s CPU 296.58s WALL ( 11718 calls) interpolate : 4.54s CPU 5.23s WALL ( 24 calls) davcio : 0.01s CPU 2.25s WALL ( 228 calls) PWSCF : 14m48.98s CPU time, 15m 2.99s WALL time This run was terminated on: 12:31:27 10Sep2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=