Program PWSCF v.3.2cvs starts ... Today is 4Sep2007 at 22:11: 0 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 bravais-lattice index = 6 lattice parameter (a_0) = 5.3033 a.u. unit-cell volume = 1193.2421 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 1 number of electrons = 21.00 number of Kohn-Sham states= 15 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) nstep = 50 celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 8.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.125000 ) PseudoPot. # 1 for Al read from file Al.vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 1.00000 Al( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 ) 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 ) 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 ) 4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 ) 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 ) 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 ) number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000 G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 860, 15) NL pseudopotentials 0.37 Mb ( 860, 28) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.05 Mb ( 6689) G-vector shells 0.00 Mb ( 351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 860, 60) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.01 Mb ( 28, 15) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000275 starting charge 20.98560, renormalised to 21.00000 negative rho (up, down): 0.276E-03 0.000E+00 Starting wfc are 63 atomic wfcs total cpu time spent up to now is 0.55 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.186E-03 0.000E+00 total cpu time spent up to now is 0.85 secs total energy = -28.81800044 Ry Harris-Foulkes estimate = -29.29242665 Ry estimated scf accuracy < 0.99707290 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 4.3 total cpu time spent up to now is 1.36 secs total energy = -27.55975725 Ry Harris-Foulkes estimate = -30.64244044 Ry estimated scf accuracy < 42.47180210 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 3.7 total cpu time spent up to now is 1.81 secs total energy = -29.21236680 Ry Harris-Foulkes estimate = -29.23827251 Ry estimated scf accuracy < 0.25038981 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 2.10 secs total energy = -29.21649581 Ry Harris-Foulkes estimate = -29.22410750 Ry estimated scf accuracy < 0.04585932 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.7 total cpu time spent up to now is 2.39 secs total energy = -29.21973500 Ry Harris-Foulkes estimate = -29.22006263 Ry estimated scf accuracy < 0.00336979 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.7 total cpu time spent up to now is 2.79 secs total energy = -29.21993710 Ry Harris-Foulkes estimate = -29.21994846 Ry estimated scf accuracy < 0.00071042 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3.08 secs total energy = -29.21995305 Ry Harris-Foulkes estimate = -29.21996870 Ry estimated scf accuracy < 0.00004258 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.7 total cpu time spent up to now is 3.42 secs total energy = -29.21995565 Ry Harris-Foulkes estimate = -29.21996337 Ry estimated scf accuracy < 0.00004475 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.3 total cpu time spent up to now is 3.71 secs total energy = -29.21995946 Ry Harris-Foulkes estimate = -29.21996144 Ry estimated scf accuracy < 0.00000791 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 1.7 total cpu time spent up to now is 3.98 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0790 -6.5548 -5.7171 -4.5664 -3.1473 -1.4539 0.5128 1.7883 4.3696 5.5244 5.9957 6.2180 6.7549 7.2249 7.4957 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7555 -4.2388 -3.4158 -2.2857 -0.8948 -0.2551 0.2241 0.8003 1.0426 2.1352 2.7199 3.5255 3.8932 5.1676 6.5171 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.4879 -1.9828 -1.1748 -0.0657 1.2960 1.3317 1.7996 2.5507 2.7201 2.8085 3.4483 3.5987 4.1264 4.9118 4.9355 the Fermi energy is 3.4731 ev ! total energy = -29.21996018 Ry Harris-Foulkes estimate = -29.21996051 Ry estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: one-electron contribution = -182.00588641 Ry hartree contribution = 97.74163219 Ry xc contribution = -11.20672435 Ry ewald contribution = 66.25386160 Ry smearing contrib. (-TS) = -0.00284321 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.01010485 atom 2 type 1 force = 0.00000000 0.00000000 -0.00112292 atom 3 type 1 force = 0.00000000 0.00000000 0.00257324 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00257324 atom 6 type 1 force = 0.00000000 0.00000000 0.00112292 atom 7 type 1 force = 0.00000000 0.00000000 -0.01010485 Total force = 0.014832 Total SCF correction = 0.000908 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -29.2199601767 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.057086571 Al 0.000000000 0.000000000 -1.421351051 Al 0.500000000 0.500000000 -0.690749715 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.690749715 Al 0.000000000 0.000000000 1.421351051 Al 0.500000000 0.500000000 2.057086571 Writing output data file pwscf.save Check: negative starting charge= -0.000275 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000305 negative rho (up, down): 0.140E-02 0.000E+00 total cpu time spent up to now is 4.12 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.0 negative rho (up, down): 0.765E-03 0.000E+00 total cpu time spent up to now is 5.07 secs total energy = -29.21369835 Ry Harris-Foulkes estimate = -29.22047306 Ry estimated scf accuracy < 0.01694987 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 2.7 negative rho (up, down): 0.559E-03 0.000E+00 total cpu time spent up to now is 5.40 secs total energy = -29.21396120 Ry Harris-Foulkes estimate = -29.21716231 Ry estimated scf accuracy < 0.01057537 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 3.3 negative rho (up, down): 0.431E-03 0.000E+00 total cpu time spent up to now is 5.74 secs total energy = -29.21219326 Ry Harris-Foulkes estimate = -29.22042942 Ry estimated scf accuracy < 0.10034709 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 2.7 negative rho (up, down): 0.278E-03 0.000E+00 total cpu time spent up to now is 6.06 secs total energy = -29.21635983 Ry Harris-Foulkes estimate = -29.21661492 Ry estimated scf accuracy < 0.00157492 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 1.7 negative rho (up, down): 0.506E-04 0.000E+00 total cpu time spent up to now is 6.34 secs total energy = -29.21649737 Ry Harris-Foulkes estimate = -29.21649620 Ry estimated scf accuracy < 0.00014654 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-07, avg # of iterations = 3.3 negative rho (up, down): 0.498E-05 0.000E+00 total cpu time spent up to now is 6.65 secs total energy = -29.21651792 Ry Harris-Foulkes estimate = -29.21651291 Ry estimated scf accuracy < 0.00001224 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-08, avg # of iterations = 2.3 negative rho (up, down): 0.127E-07 0.000E+00 total cpu time spent up to now is 6.95 secs total energy = -29.21652020 Ry Harris-Foulkes estimate = -29.21651972 Ry estimated scf accuracy < 0.00000245 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.3 total cpu time spent up to now is 7.22 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2616 -6.8126 -6.1032 -4.7346 -3.0946 -1.3829 0.6504 1.9425 4.5518 5.3226 5.6887 6.2958 6.3518 7.1137 7.5324 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9382 -4.4979 -3.8042 -2.4593 -0.8534 -0.4430 -0.0460 0.6468 0.8647 1.9498 2.8499 3.5675 4.0162 5.2509 6.6859 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6727 -2.2468 -1.5716 -0.2466 1.1359 1.3246 1.5069 2.1104 2.5324 2.7087 3.3560 3.3909 3.7816 4.9803 5.0434 the Fermi energy is 3.4326 ev ! total energy = -29.21652045 Ry Harris-Foulkes estimate = -29.21652048 Ry estimated scf accuracy < 0.00000014 Ry The total energy is the sum of the following terms: one-electron contribution = -194.42311487 Ry hartree contribution = 103.89820915 Ry xc contribution = -11.30254024 Ry ewald contribution = 72.61641525 Ry smearing contrib. (-TS) = -0.00548974 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.01837281 atom 2 type 1 force = 0.00000000 0.00000000 0.02891919 atom 3 type 1 force = 0.00000000 0.00000000 -0.00768632 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00768632 atom 6 type 1 force = 0.00000000 0.00000000 -0.02891919 atom 7 type 1 force = 0.00000000 0.00000000 0.01837281 Total force = 0.049658 Total SCF correction = 0.000202 number of scf cycles = 2 number of bfgs steps = 1 energy old = -29.2199601767 Ry energy new = -29.2165204483 Ry CASE: energy_new > energy_old new trust radius = 0.2029358441 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.095249470 Al 0.000000000 0.000000000 -1.417110133 Al 0.500000000 0.500000000 -0.700468041 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.700468041 Al 0.000000000 0.000000000 1.417110133 Al 0.500000000 0.500000000 2.095249470 Writing output data file pwscf.save Check: negative starting charge= -0.000305 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000283 negative rho (up, down): 0.305E-03 0.000E+00 first order wave-functions extrapolation Message from extrapolate_wfcs: the matrix has 1 zero eigenvalues total cpu time spent up to now is 7.37 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 13.0 negative rho (up, down): 0.194E-03 0.000E+00 total cpu time spent up to now is 8.34 secs total energy = -29.22040284 Ry Harris-Foulkes estimate = -29.22273587 Ry estimated scf accuracy < 0.00588268 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.7 negative rho (up, down): 0.138E-03 0.000E+00 total cpu time spent up to now is 8.66 secs total energy = -29.22101711 Ry Harris-Foulkes estimate = -29.22153484 Ry estimated scf accuracy < 0.00157841 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 2.7 negative rho (up, down): 0.117E-03 0.000E+00 total cpu time spent up to now is 8.98 secs total energy = -29.22090558 Ry Harris-Foulkes estimate = -29.22157936 Ry estimated scf accuracy < 0.00469555 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 2.7 negative rho (up, down): 0.851E-04 0.000E+00 total cpu time spent up to now is 9.31 secs total energy = -29.22113745 Ry Harris-Foulkes estimate = -29.22153899 Ry estimated scf accuracy < 0.00455022 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 2.0 negative rho (up, down): 0.170E-04 0.000E+00 total cpu time spent up to now is 9.59 secs total energy = -29.22133897 Ry Harris-Foulkes estimate = -29.22134084 Ry estimated scf accuracy < 0.00005940 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.7 negative rho (up, down): 0.235E-07 0.000E+00 total cpu time spent up to now is 9.89 secs total energy = -29.22134798 Ry Harris-Foulkes estimate = -29.22134550 Ry estimated scf accuracy < 0.00000337 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.20 secs total energy = -29.22134846 Ry Harris-Foulkes estimate = -29.22134861 Ry estimated scf accuracy < 0.00000112 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.3 total cpu time spent up to now is 10.46 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1495 -6.6490 -5.8737 -4.6406 -3.1274 -1.4247 0.5673 1.8458 4.4441 5.4497 5.8897 6.2881 6.5719 7.1893 7.5236 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8260 -4.3332 -3.5732 -2.3622 -0.8789 -0.3265 0.1275 0.8268 0.8822 2.0534 2.7710 3.5410 3.9385 5.2015 6.5877 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5588 -2.0784 -1.3352 -0.1454 1.2585 1.3072 1.6975 2.3746 2.6480 2.7845 3.4038 3.5068 3.9855 4.9369 4.9838 the Fermi energy is 3.4572 ev ! total energy = -29.22134843 Ry Harris-Foulkes estimate = -29.22134851 Ry estimated scf accuracy < 0.00000015 Ry The total energy is the sum of the following terms: one-electron contribution = -186.99224053 Ry hartree contribution = 100.21409863 Ry xc contribution = -11.24377085 Ry ewald contribution = 68.80429356 Ry smearing contrib. (-TS) = -0.00372925 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00031994 atom 2 type 1 force = 0.00000000 0.00000000 0.00966197 atom 3 type 1 force = 0.00000000 0.00000000 -0.00185845 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00185845 atom 6 type 1 force = 0.00000000 0.00000000 -0.00966197 atom 7 type 1 force = 0.00000000 0.00000000 -0.00031994 Total force = 0.013922 Total SCF correction = 0.000529 number of scf cycles = 3 number of bfgs steps = 1 energy old = -29.2199601767 Ry energy new = -29.2213484288 Ry CASE: energy_new < energy_old new trust radius = 0.0160449370 bohr new conv_thr = 0.0000009662 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.096307028 Al 0.000000000 0.000000000 -1.415349275 Al 0.500000000 0.500000000 -0.701066090 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.701066090 Al 0.000000000 0.000000000 1.415349275 Al 0.500000000 0.500000000 2.096307028 Writing output data file pwscf.save Check: negative starting charge= -0.000283 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000284 negative rho (up, down): 0.145E-05 0.000E+00 first order wave-functions extrapolation Message from extrapolate_wfcs: the matrix has 1 zero eigenvalues total cpu time spent up to now is 10.61 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.3 negative rho (up, down): 0.656E-06 0.000E+00 total cpu time spent up to now is 11.41 secs total energy = -29.22145311 Ry Harris-Foulkes estimate = -29.22153157 Ry estimated scf accuracy < 0.00016339 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-07, avg # of iterations = 3.3 negative rho (up, down): 0.593E-06 0.000E+00 total cpu time spent up to now is 11.76 secs total energy = -29.22130710 Ry Harris-Foulkes estimate = -29.22171558 Ry estimated scf accuracy < 0.00511621 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-07, avg # of iterations = 3.0 negative rho (up, down): 0.295E-06 0.000E+00 total cpu time spent up to now is 12.10 secs total energy = -29.22151523 Ry Harris-Foulkes estimate = -29.22151716 Ry estimated scf accuracy < 0.00001449 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 2.0 negative rho (up, down): 0.165E-06 0.000E+00 total cpu time spent up to now is 12.38 secs total energy = -29.22151614 Ry Harris-Foulkes estimate = -29.22151656 Ry estimated scf accuracy < 0.00000175 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 12.66 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1499 -6.6471 -5.8604 -4.6363 -3.1333 -1.4273 0.5640 1.8420 4.4422 5.4496 5.8928 6.2859 6.5880 7.1881 7.5247 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8264 -4.3312 -3.5599 -2.3578 -0.8846 -0.3268 0.1296 0.8244 0.8959 2.0582 2.7675 3.5357 3.9358 5.1982 6.5859 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5592 -2.0764 -1.3215 -0.1408 1.2583 1.3017 1.7003 2.3899 2.6476 2.7838 3.4039 3.5123 3.9971 4.9288 4.9807 the Fermi energy is 3.4562 ev ! total energy = -29.22151638 Ry Harris-Foulkes estimate = -29.22151638 Ry estimated scf accuracy < 0.00000016 Ry The total energy is the sum of the following terms: one-electron contribution = -186.98583075 Ry hartree contribution = 100.21355629 Ry xc contribution = -11.24211630 Ry ewald contribution = 68.79645950 Ry smearing contrib. (-TS) = -0.00358512 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00127322 atom 2 type 1 force = 0.00000000 0.00000000 0.00819986 atom 3 type 1 force = 0.00000000 0.00000000 -0.00117325 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00117325 atom 6 type 1 force = 0.00000000 0.00000000 -0.00819986 atom 7 type 1 force = 0.00000000 0.00000000 -0.00127322 Total force = 0.011852 Total SCF correction = 0.000088 number of scf cycles = 4 number of bfgs steps = 2 energy old = -29.2213484288 Ry energy new = -29.2215163764 Ry CASE: energy_new < energy_old new trust radius = 0.0481348111 bohr new conv_thr = 0.0000001679 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.094153980 Al 0.000000000 0.000000000 -1.409335899 Al 0.500000000 0.500000000 -0.701693873 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.701693873 Al 0.000000000 0.000000000 1.409335899 Al 0.500000000 0.500000000 2.094153980 Writing output data file pwscf.save Check: negative starting charge= -0.000284 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000286 negative rho (up, down): 0.985E-05 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 12.81 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 0.432E-05 0.000E+00 total cpu time spent up to now is 13.34 secs total energy = -29.22177222 Ry Harris-Foulkes estimate = -29.22204880 Ry estimated scf accuracy < 0.00058335 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 3.7 negative rho (up, down): 0.389E-05 0.000E+00 total cpu time spent up to now is 13.72 secs total energy = -29.22133275 Ry Harris-Foulkes estimate = -29.22257386 Ry estimated scf accuracy < 0.01468359 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 3.0 negative rho (up, down): 0.252E-05 0.000E+00 total cpu time spent up to now is 14.07 secs total energy = -29.22196900 Ry Harris-Foulkes estimate = -29.22200434 Ry estimated scf accuracy < 0.00024255 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.3 negative rho (up, down): 0.111E-05 0.000E+00 total cpu time spent up to now is 14.33 secs total energy = -29.22198753 Ry Harris-Foulkes estimate = -29.22198872 Ry estimated scf accuracy < 0.00000761 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 2.3 negative rho (up, down): 0.537E-07 0.000E+00 total cpu time spent up to now is 14.65 secs total energy = -29.22198887 Ry Harris-Foulkes estimate = -29.22198869 Ry estimated scf accuracy < 0.00000117 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 2.3 total cpu time spent up to now is 14.95 secs total energy = -29.22198894 Ry Harris-Foulkes estimate = -29.22198905 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.3 total cpu time spent up to now is 15.26 secs total energy = -29.22198902 Ry Harris-Foulkes estimate = -29.22198907 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 1.3 total cpu time spent up to now is 15.51 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1653 -6.6604 -5.8437 -4.6324 -3.1452 -1.4258 0.5681 1.8457 4.4555 5.4338 5.8795 6.2936 6.6085 7.1764 7.5334 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8417 -4.3446 -3.5433 -2.3541 -0.8968 -0.3422 0.1161 0.8258 0.9131 2.0621 2.7699 3.5247 3.9407 5.1978 6.5983 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5746 -2.0900 -1.3048 -0.1372 1.2428 1.2890 1.6871 2.4091 2.6319 2.7769 3.3982 3.5168 4.0111 4.9099 4.9845 the Fermi energy is 3.4530 ev ! total energy = -29.22198905 Ry Harris-Foulkes estimate = -29.22198905 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.14638256 Ry hartree contribution = 100.79265825 Ry xc contribution = -11.24485244 Ry ewald contribution = 69.37988985 Ry smearing contrib. (-TS) = -0.00330215 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00239739 atom 2 type 1 force = 0.00000000 0.00000000 0.00521825 atom 3 type 1 force = 0.00000000 0.00000000 0.00051305 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00051305 atom 6 type 1 force = 0.00000000 0.00000000 -0.00521825 atom 7 type 1 force = 0.00000000 0.00000000 -0.00239739 Total force = 0.008154 Total SCF correction = 0.000058 number of scf cycles = 5 number of bfgs steps = 3 energy old = -29.2215163764 Ry energy new = -29.2219890481 Ry CASE: energy_new < energy_old new trust radius = 0.1444044333 bohr new conv_thr = 0.0000004727 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.082158548 Al 0.000000000 0.000000000 -1.394279416 Al 0.500000000 0.500000000 -0.701339389 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.701339389 Al 0.000000000 0.000000000 1.394279416 Al 0.500000000 0.500000000 2.082158548 Writing output data file pwscf.save Check: negative starting charge= -0.000286 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000294 negative rho (up, down): 0.122E-03 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 15.66 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.3 negative rho (up, down): 0.673E-04 0.000E+00 total cpu time spent up to now is 16.27 secs total energy = -29.22136811 Ry Harris-Foulkes estimate = -29.22301540 Ry estimated scf accuracy < 0.00346247 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.3 negative rho (up, down): 0.619E-04 0.000E+00 total cpu time spent up to now is 16.65 secs total energy = -29.21862981 Ry Harris-Foulkes estimate = -29.22646374 Ry estimated scf accuracy < 0.09288511 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.0 negative rho (up, down): 0.453E-04 0.000E+00 total cpu time spent up to now is 17.00 secs total energy = -29.22262268 Ry Harris-Foulkes estimate = -29.22283039 Ry estimated scf accuracy < 0.00137476 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 1.3 negative rho (up, down): 0.187E-04 0.000E+00 total cpu time spent up to now is 17.26 secs total energy = -29.22272908 Ry Harris-Foulkes estimate = -29.22272784 Ry estimated scf accuracy < 0.00002746 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.7 negative rho (up, down): 0.109E-06 0.000E+00 total cpu time spent up to now is 17.58 secs total energy = -29.22273538 Ry Harris-Foulkes estimate = -29.22273349 Ry estimated scf accuracy < 0.00000915 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.0 negative rho (up, down): 0.562E-07 0.000E+00 total cpu time spent up to now is 17.87 secs total energy = -29.22273609 Ry Harris-Foulkes estimate = -29.22273680 Ry estimated scf accuracy < 0.00000496 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.3 total cpu time spent up to now is 18.12 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2280 -6.7234 -5.8417 -4.6413 -3.1722 -1.4171 0.5900 1.8690 4.5057 5.3677 5.8118 6.3244 6.6133 7.1307 7.5637 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9043 -4.4077 -3.5420 -2.3640 -0.9259 -0.4052 0.0517 0.8337 0.9152 2.0516 2.7863 3.4995 3.9640 5.2029 6.6451 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6376 -2.1540 -1.3039 -0.1482 1.1783 1.2575 1.6210 2.4123 2.5677 2.7451 3.3736 3.5056 4.0098 4.8662 5.0042 the Fermi energy is 3.4395 ev ! total energy = -29.22273645 Ry Harris-Foulkes estimate = -29.22273641 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -192.46865414 Ry hartree contribution = 102.94532116 Ry xc contribution = -11.26174975 Ry ewald contribution = 71.56526280 Ry smearing contrib. (-TS) = -0.00291652 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00263129 atom 2 type 1 force = 0.00000000 0.00000000 -0.00012881 atom 3 type 1 force = 0.00000000 0.00000000 0.00412116 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00412116 atom 6 type 1 force = 0.00000000 0.00000000 0.00012881 atom 7 type 1 force = 0.00000000 0.00000000 -0.00263129 Total force = 0.006917 Total SCF correction = 0.000430 number of scf cycles = 6 number of bfgs steps = 4 energy old = -29.2219890481 Ry energy new = -29.2227364479 Ry CASE: energy_new < energy_old new trust radius = 0.0989138827 bohr new conv_thr = 0.0000004121 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.071569797 Al 0.000000000 0.000000000 -1.386669468 Al 0.500000000 0.500000000 -0.699363508 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.699363508 Al 0.000000000 0.000000000 1.386669468 Al 0.500000000 0.500000000 2.071569797 Writing output data file pwscf.save Check: negative starting charge= -0.000294 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000297 negative rho (up, down): 0.923E-04 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 18.27 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 0.509E-04 0.000E+00 total cpu time spent up to now is 18.82 secs total energy = -29.22268436 Ry Harris-Foulkes estimate = -29.22304535 Ry estimated scf accuracy < 0.00078262 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 3.7 negative rho (up, down): 0.466E-04 0.000E+00 total cpu time spent up to now is 19.20 secs total energy = -29.22212985 Ry Harris-Foulkes estimate = -29.22375986 Ry estimated scf accuracy < 0.01858187 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 3.0 negative rho (up, down): 0.350E-04 0.000E+00 total cpu time spent up to now is 19.55 secs total energy = -29.22295888 Ry Harris-Foulkes estimate = -29.22301891 Ry estimated scf accuracy < 0.00043279 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 1.0 negative rho (up, down): 0.341E-05 0.000E+00 total cpu time spent up to now is 19.81 secs total energy = -29.22298952 Ry Harris-Foulkes estimate = -29.22298772 Ry estimated scf accuracy < 0.00001140 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.7 total cpu time spent up to now is 20.13 secs total energy = -29.22299124 Ry Harris-Foulkes estimate = -29.22299153 Ry estimated scf accuracy < 0.00000485 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.7 total cpu time spent up to now is 20.40 secs total energy = -29.22299187 Ry Harris-Foulkes estimate = -29.22299190 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.66 secs total energy = -29.22299183 Ry Harris-Foulkes estimate = -29.22299189 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.3 total cpu time spent up to now is 20.95 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2757 -6.7716 -5.8686 -4.6591 -3.1826 -1.4089 0.6097 1.8909 4.5437 5.3172 5.7593 6.3472 6.5832 7.0964 7.5829 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9519 -4.4561 -3.5694 -2.3828 -0.9384 -0.4532 0.0023 0.8411 0.8878 2.0318 2.8025 3.4896 3.9835 5.2097 6.6803 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6857 -2.2031 -1.3321 -0.1681 1.1289 1.2428 1.5699 2.3825 2.5189 2.7190 3.3581 3.4834 3.9838 4.8482 5.0220 the Fermi energy is 3.4301 ev ! total energy = -29.22299177 Ry Harris-Foulkes estimate = -29.22299191 Ry estimated scf accuracy < 0.00000015 Ry The total energy is the sum of the following terms: one-electron contribution = -195.66256744 Ry hartree contribution = 104.53124564 Ry xc contribution = -11.27694638 Ry ewald contribution = 73.18833982 Ry smearing contrib. (-TS) = -0.00306342 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00111938 atom 2 type 1 force = 0.00000000 0.00000000 -0.00120673 atom 3 type 1 force = 0.00000000 0.00000000 0.00499824 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00499824 atom 6 type 1 force = 0.00000000 0.00000000 0.00120673 atom 7 type 1 force = 0.00000000 0.00000000 -0.00111938 Total force = 0.007442 Total SCF correction = 0.000642 number of scf cycles = 7 number of bfgs steps = 5 energy old = -29.2227364479 Ry energy new = -29.2229917702 Ry CASE: energy_new < energy_old new trust radius = 0.0650472372 bohr new conv_thr = 0.0000002553 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.063951824 Al 0.000000000 0.000000000 -1.383521208 Al 0.500000000 0.500000000 -0.696666236 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.696666236 Al 0.000000000 0.000000000 1.383521208 Al 0.500000000 0.500000000 2.063951824 Writing output data file pwscf.save Check: negative starting charge= -0.000297 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000298 negative rho (up, down): 0.498E-04 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 21.11 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 negative rho (up, down): 0.272E-04 0.000E+00 total cpu time spent up to now is 21.61 secs total energy = -29.22291514 Ry Harris-Foulkes estimate = -29.22314227 Ry estimated scf accuracy < 0.00048206 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 3.7 negative rho (up, down): 0.250E-04 0.000E+00 total cpu time spent up to now is 21.98 secs total energy = -29.22245906 Ry Harris-Foulkes estimate = -29.22377651 Ry estimated scf accuracy < 0.01639547 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 3.0 negative rho (up, down): 0.156E-04 0.000E+00 total cpu time spent up to now is 22.33 secs total energy = -29.22311183 Ry Harris-Foulkes estimate = -29.22311680 Ry estimated scf accuracy < 0.00002650 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.3 negative rho (up, down): 0.490E-05 0.000E+00 total cpu time spent up to now is 22.63 secs total energy = -29.22311494 Ry Harris-Foulkes estimate = -29.22311565 Ry estimated scf accuracy < 0.00000794 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 1.3 total cpu time spent up to now is 22.89 secs total energy = -29.22311592 Ry Harris-Foulkes estimate = -29.22311550 Ry estimated scf accuracy < 0.00000106 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.18 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3072 -6.7994 -5.9005 -4.6766 -3.1836 -1.4031 0.6245 1.9072 4.5695 5.2840 5.7291 6.3632 6.5463 7.0740 7.5976 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9833 -4.4840 -3.6016 -2.4010 -0.9412 -0.4847 -0.0262 0.8463 0.8552 2.0125 2.8156 3.4882 3.9969 5.2152 6.7043 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7174 -2.2312 -1.3650 -0.1872 1.0965 1.2384 1.5406 2.3467 2.4868 2.7030 3.3508 3.4615 3.9546 4.8451 5.0356 the Fermi energy is 3.4248 ev ! total energy = -29.22311602 Ry Harris-Foulkes estimate = -29.22311606 Ry estimated scf accuracy < 0.00000021 Ry The total energy is the sum of the following terms: one-electron contribution = -197.74818514 Ry hartree contribution = 105.56697181 Ry xc contribution = -11.28783518 Ry ewald contribution = 74.24934626 Ry smearing contrib. (-TS) = -0.00341378 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00082774 atom 2 type 1 force = 0.00000000 0.00000000 -0.00008512 atom 3 type 1 force = 0.00000000 0.00000000 0.00422019 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00422019 atom 6 type 1 force = 0.00000000 0.00000000 0.00008512 atom 7 type 1 force = 0.00000000 0.00000000 0.00082774 Total force = 0.006083 Total SCF correction = 0.000463 number of scf cycles = 8 number of bfgs steps = 6 energy old = -29.2229917702 Ry energy new = -29.2231160195 Ry CASE: energy_new < energy_old new trust radius = 0.0205540042 bohr new conv_thr = 0.0000001242 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.062007186 Al 0.000000000 0.000000000 -1.383122521 Al 0.500000000 0.500000000 -0.694776802 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.694776802 Al 0.000000000 0.000000000 1.383122521 Al 0.500000000 0.500000000 2.062007186 Writing output data file pwscf.save Check: negative starting charge= -0.000298 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000299 negative rho (up, down): 0.271E-05 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 23.33 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.550E-06 0.000E+00 total cpu time spent up to now is 23.88 secs total energy = -29.22314232 Ry Harris-Foulkes estimate = -29.22317414 Ry estimated scf accuracy < 0.00006842 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 3.3 negative rho (up, down): 0.426E-06 0.000E+00 total cpu time spent up to now is 24.22 secs total energy = -29.22308516 Ry Harris-Foulkes estimate = -29.22325169 Ry estimated scf accuracy < 0.00205343 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 3.0 negative rho (up, down): 0.522E-07 0.000E+00 total cpu time spent up to now is 24.53 secs total energy = -29.22316827 Ry Harris-Foulkes estimate = -29.22316855 Ry estimated scf accuracy < 0.00000243 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 negative rho (up, down): 0.215E-07 0.000E+00 total cpu time spent up to now is 24.81 secs total energy = -29.22316842 Ry Harris-Foulkes estimate = -29.22316845 Ry estimated scf accuracy < 0.00000046 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 25.10 secs total energy = -29.22316848 Ry Harris-Foulkes estimate = -29.22316849 Ry estimated scf accuracy < 0.00000019 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.89E-10, avg # of iterations = 1.7 total cpu time spent up to now is 25.37 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3167 -6.8024 -5.9138 -4.6830 -3.1811 -1.4027 0.6280 1.9110 4.5762 5.2742 5.7260 6.3676 6.5306 7.0664 7.6001 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9928 -4.4870 -3.6149 -2.4076 -0.9395 -0.4939 -0.0293 0.8417 0.8466 2.0056 2.8192 3.4901 3.9996 5.2156 6.7107 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7269 -2.2343 -1.3786 -0.1941 1.0869 1.2398 1.5375 2.3317 2.4775 2.7006 3.3501 3.4536 3.9426 4.8487 5.0391 the Fermi energy is 3.4238 ev ! total energy = -29.22316851 Ry Harris-Foulkes estimate = -29.22316850 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -198.30972353 Ry hartree contribution = 105.84687415 Ry xc contribution = -11.29063226 Ry ewald contribution = 74.53390728 Ry smearing contrib. (-TS) = -0.00359415 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00139924 atom 2 type 1 force = 0.00000000 0.00000000 0.00082640 atom 3 type 1 force = 0.00000000 0.00000000 0.00308425 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00308425 atom 6 type 1 force = 0.00000000 0.00000000 -0.00082640 atom 7 type 1 force = 0.00000000 0.00000000 0.00139924 Total force = 0.004930 Total SCF correction = 0.000108 number of scf cycles = 9 number of bfgs steps = 7 energy old = -29.2231160195 Ry energy new = -29.2231685089 Ry CASE: energy_new < energy_old new trust radius = 0.0616620127 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.058583981 Al 0.000000000 0.000000000 -1.380364677 Al 0.500000000 0.500000000 -0.687829088 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.687829088 Al 0.000000000 0.000000000 1.380364677 Al 0.500000000 0.500000000 2.058583981 Writing output data file pwscf.save Check: negative starting charge= -0.000299 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000293 negative rho (up, down): 0.152E-04 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 25.52 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 0.673E-05 0.000E+00 total cpu time spent up to now is 26.09 secs total energy = -29.22289265 Ry Harris-Foulkes estimate = -29.22331076 Ry estimated scf accuracy < 0.00087341 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 3.7 negative rho (up, down): 0.591E-05 0.000E+00 total cpu time spent up to now is 26.47 secs total energy = -29.22222319 Ry Harris-Foulkes estimate = -29.22416957 Ry estimated scf accuracy < 0.02231980 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 3.0 negative rho (up, down): 0.338E-05 0.000E+00 total cpu time spent up to now is 26.82 secs total energy = -29.22321559 Ry Harris-Foulkes estimate = -29.22326282 Ry estimated scf accuracy < 0.00032075 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 1.3 negative rho (up, down): 0.426E-06 0.000E+00 total cpu time spent up to now is 27.09 secs total energy = -29.22323861 Ry Harris-Foulkes estimate = -29.22323918 Ry estimated scf accuracy < 0.00000775 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.7 negative rho (up, down): 0.125E-07 0.000E+00 total cpu time spent up to now is 27.40 secs total energy = -29.22323977 Ry Harris-Foulkes estimate = -29.22323956 Ry estimated scf accuracy < 0.00000202 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 1.7 total cpu time spent up to now is 27.68 secs total energy = -29.22323998 Ry Harris-Foulkes estimate = -29.22323994 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 2.7 total cpu time spent up to now is 27.99 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3458 -6.7956 -5.9381 -4.6946 -3.1740 -1.4056 0.6326 1.9166 4.5916 5.2435 5.7342 6.3787 6.5022 7.0400 7.6125 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0218 -4.4803 -3.6393 -2.4195 -0.9351 -0.5214 -0.0226 0.8170 0.8435 1.9938 2.8249 3.4958 4.0025 5.2114 6.7257 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7562 -2.2274 -1.4033 -0.2065 1.0570 1.2440 1.5451 2.3045 2.4496 2.7010 3.3522 3.4395 3.9210 4.8599 5.0449 the Fermi energy is 3.4233 ev ! total energy = -29.22323994 Ry Harris-Foulkes estimate = -29.22324001 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -199.82191409 Ry hartree contribution = 106.60066514 Ry xc contribution = -11.29556723 Ry ewald contribution = 75.29757411 Ry smearing contrib. (-TS) = -0.00399788 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00176359 atom 2 type 1 force = 0.00000000 0.00000000 0.00202862 atom 3 type 1 force = 0.00000000 0.00000000 -0.00074488 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00074488 atom 6 type 1 force = 0.00000000 0.00000000 -0.00202862 atom 7 type 1 force = 0.00000000 0.00000000 0.00176359 Total force = 0.003945 Total SCF correction = 0.000505 SCF correction compared to forces is too large, reduce conv_thr number of scf cycles = 10 number of bfgs steps = 8 energy old = -29.2231685089 Ry energy new = -29.2232399404 Ry CASE: energy_new < energy_old new trust radius = 0.0206526446 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.060994286 Al 0.000000000 0.000000000 -1.380598007 Al 0.500000000 0.500000000 -0.689140108 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.689140108 Al 0.000000000 0.000000000 1.380598007 Al 0.500000000 0.500000000 2.060994286 Writing output data file pwscf.save Check: negative starting charge= -0.000293 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000294 negative rho (up, down): 0.372E-05 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 28.14 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 0.128E-05 0.000E+00 total cpu time spent up to now is 28.73 secs total energy = -29.22324643 Ry Harris-Foulkes estimate = -29.22328186 Ry estimated scf accuracy < 0.00007560 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 3.3 negative rho (up, down): 0.113E-05 0.000E+00 total cpu time spent up to now is 29.06 secs total energy = -29.22318456 Ry Harris-Foulkes estimate = -29.22336272 Ry estimated scf accuracy < 0.00212685 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 3.0 negative rho (up, down): 0.321E-06 0.000E+00 total cpu time spent up to now is 29.38 secs total energy = -29.22327458 Ry Harris-Foulkes estimate = -29.22327550 Ry estimated scf accuracy < 0.00000633 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.0 negative rho (up, down): 0.619E-07 0.000E+00 total cpu time spent up to now is 29.67 secs total energy = -29.22327502 Ry Harris-Foulkes estimate = -29.22327529 Ry estimated scf accuracy < 0.00000138 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-09, avg # of iterations = 1.7 total cpu time spent up to now is 29.95 secs total energy = -29.22327522 Ry Harris-Foulkes estimate = -29.22327517 Ry estimated scf accuracy < 0.00000019 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.22 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3362 -6.7887 -5.9235 -4.6874 -3.1758 -1.4074 0.6278 1.9113 4.5841 5.2536 5.7417 6.3736 6.5193 7.0469 7.6087 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0123 -4.4734 -3.6247 -2.4121 -0.9361 -0.5120 -0.0156 0.8319 0.8419 2.0016 2.8204 3.4944 3.9984 5.2094 6.7187 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7466 -2.2205 -1.3884 -0.1988 1.0668 1.2434 1.5524 2.3209 2.4591 2.7049 3.3537 3.4485 3.9341 4.8575 5.0404 the Fermi energy is 3.4248 ev ! total energy = -29.22327523 Ry Harris-Foulkes estimate = -29.22327524 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -199.22723599 Ry hartree contribution = 106.30404170 Ry xc contribution = -11.29204792 Ry ewald contribution = 74.99578244 Ry smearing contrib. (-TS) = -0.00381546 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00090392 atom 2 type 1 force = 0.00000000 0.00000000 0.00104557 atom 3 type 1 force = 0.00000000 0.00000000 0.00004613 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00004613 atom 6 type 1 force = 0.00000000 0.00000000 -0.00104557 atom 7 type 1 force = 0.00000000 0.00000000 0.00090392 Total force = 0.001956 Total SCF correction = 0.000213 SCF correction compared to forces is too large, reduce conv_thr number of scf cycles = 11 number of bfgs steps = 9 energy old = -29.2232399404 Ry energy new = -29.2232752335 Ry CASE: energy_new < energy_old new trust radius = 0.0122728741 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.062427432 Al 0.000000000 0.000000000 -1.379822827 Al 0.500000000 0.500000000 -0.688988650 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.688988650 Al 0.000000000 0.000000000 1.379822827 Al 0.500000000 0.500000000 2.062427432 Writing output data file pwscf.save Check: negative starting charge= -0.000294 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000294 negative rho (up, down): 0.988E-06 0.000E+00 first order wave-functions extrapolation total cpu time spent up to now is 30.37 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.79E-08, avg # of iterations = 1.7 negative rho (up, down): 0.318E-06 0.000E+00 total cpu time spent up to now is 31.08 secs total energy = -29.22328116 Ry Harris-Foulkes estimate = -29.24514644 Ry estimated scf accuracy < 0.00002188 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.0 negative rho (up, down): 0.273E-06 0.000E+00 total cpu time spent up to now is 31.40 secs total energy = -29.22326833 Ry Harris-Foulkes estimate = -29.22330416 Ry estimated scf accuracy < 0.00039418 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.7 negative rho (up, down): 0.714E-07 0.000E+00 total cpu time spent up to now is 31.70 secs total energy = -29.22328727 Ry Harris-Foulkes estimate = -29.22328830 Ry estimated scf accuracy < 0.00000891 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 1.3 negative rho (up, down): 0.106E-07 0.000E+00 total cpu time spent up to now is 31.97 secs total energy = -29.22328777 Ry Harris-Foulkes estimate = -29.22328792 Ry estimated scf accuracy < 0.00000072 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 32.25 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3355 -6.7830 -5.9143 -4.6833 -3.1778 -1.4104 0.6238 1.9071 4.5805 5.2544 5.7482 6.3709 6.5303 7.0461 7.6091 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0115 -4.4676 -3.6154 -2.4079 -0.9379 -0.5111 -0.0097 0.8392 0.8413 2.0062 2.8167 3.4926 3.9950 5.2059 6.7152 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7459 -2.2147 -1.3790 -0.1944 1.0676 1.2419 1.5586 2.3314 2.4601 2.7069 3.3546 3.4539 3.9422 4.8552 5.0369 the Fermi energy is 3.4252 ev ! total energy = -29.22328787 Ry Harris-Foulkes estimate = -29.22328786 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -199.06289535 Ry hartree contribution = 106.22339543 Ry xc contribution = -11.29001533 Ry ewald contribution = 74.90993761 Ry smearing contrib. (-TS) = -0.00371022 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00010969 atom 2 type 1 force = 0.00000000 0.00000000 0.00013039 atom 3 type 1 force = 0.00000000 0.00000000 0.00012228 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00012228 atom 6 type 1 force = 0.00000000 0.00000000 -0.00013039 atom 7 type 1 force = 0.00000000 0.00000000 0.00010969 Total force = 0.000297 Total SCF correction = 0.000097 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 12 scf cycles and 10 bfgs steps End of BFGS Geometry Optimization Final energy = -29.2232878727 Ry CELL_PARAMETERS (alat) 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 8.000000000 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.062427432 Al 0.000000000 0.000000000 -1.379822827 Al 0.500000000 0.500000000 -0.688988650 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.688988650 Al 0.000000000 0.000000000 1.379822827 Al 0.500000000 0.500000000 2.062427432 Writing output data file pwscf.save PWSCF : 32.35s CPU time, 36.31s wall time init_run : 0.53s CPU electrons : 30.01s CPU ( 12 calls, 2.501 s avg) update_pot : 0.49s CPU ( 11 calls, 0.045 s avg) forces : 0.79s CPU ( 12 calls, 0.066 s avg) electrons : 30.01s CPU ( 12 calls, 2.501 s avg) c_bands : 24.93s CPU ( 85 calls, 0.293 s avg) sum_band : 3.54s CPU ( 85 calls, 0.042 s avg) v_of_rho : 0.61s CPU ( 96 calls, 0.006 s avg) v_h : 0.11s CPU ( 96 calls, 0.001 s avg) v_xc : 0.50s CPU ( 96 calls, 0.005 s avg) mix_rho : 0.14s CPU ( 85 calls, 0.002 s avg) c_bands : 24.93s CPU ( 85 calls, 0.293 s avg) init_us_2 : 0.46s CPU ( 549 calls, 0.001 s avg) cegterg : 24.39s CPU ( 255 calls, 0.096 s avg) sum_band : 3.54s CPU ( 85 calls, 0.042 s avg) wfcrot : 0.44s CPU ( 3 calls, 0.147 s avg) cegterg : 24.39s CPU ( 255 calls, 0.096 s avg) h_psi : 16.34s CPU ( 999 calls, 0.016 s avg) g_psi : 0.32s CPU ( 741 calls, 0.000 s avg) overlap : 2.46s CPU ( 741 calls, 0.003 s avg) diaghg : 2.23s CPU ( 960 calls, 0.002 s avg) update : 1.47s CPU ( 741 calls, 0.002 s avg) last : 0.82s CPU ( 276 calls, 0.003 s avg) h_psi : 16.34s CPU ( 999 calls, 0.016 s avg) init : 0.07s CPU ( 999 calls, 0.000 s avg) firstfft : 6.45s CPU ( 10334 calls, 0.001 s avg) secondfft : 6.34s CPU ( 10334 calls, 0.001 s avg) add_vuspsi : 1.35s CPU ( 999 calls, 0.001 s avg) General routines ccalbec : 1.68s CPU ( 1035 calls, 0.002 s avg) cft3 : 0.25s CPU ( 324 calls, 0.001 s avg) cft3s : 14.30s CPU ( 24493 calls, 0.001 s avg) davcio : 0.01s CPU ( 1020 calls, 0.000 s avg)