Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:55:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from relax2-bfgs_ndim3.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 109 109 37 6689 6689 1411 bravais-lattice index = 6 lattice parameter (alat) = 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 ( 1 1 0 0 0 0) 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 alat) 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/alat) 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format 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, found Cartesian axes site n. atom positions (alat 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 Methfessel-Paxton smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat 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 Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96) Estimated max dynamical RAM per process > 5.64MB 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): 2.756E-04 0.000E+00 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.871E-04 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -28.85221141 Ry Harris-Foulkes estimate = -29.29340698 Ry estimated scf accuracy < 0.92873941 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 0.3 secs total energy = -27.68024365 Ry Harris-Foulkes estimate = -30.53400996 Ry estimated scf accuracy < 39.10561646 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 4.7 total cpu time spent up to now is 0.4 secs total energy = -29.21379581 Ry Harris-Foulkes estimate = -29.23657710 Ry estimated scf accuracy < 0.23755208 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.3 total cpu time spent up to now is 0.4 secs total energy = -29.21561639 Ry Harris-Foulkes estimate = -29.22399168 Ry estimated scf accuracy < 0.04594646 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 0.5 secs total energy = -29.21943300 Ry Harris-Foulkes estimate = -29.22031634 Ry estimated scf accuracy < 0.00650836 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.3 total cpu time spent up to now is 0.6 secs total energy = -29.21991273 Ry Harris-Foulkes estimate = -29.21994391 Ry estimated scf accuracy < 0.00082029 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 3.0 total cpu time spent up to now is 0.6 secs total energy = -29.21995477 Ry Harris-Foulkes estimate = -29.21996819 Ry estimated scf accuracy < 0.00009068 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-07, avg # of iterations = 2.3 total cpu time spent up to now is 0.7 secs total energy = -29.21995746 Ry Harris-Foulkes estimate = -29.21996109 Ry estimated scf accuracy < 0.00002386 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 0.8 secs total energy = -29.21995993 Ry Harris-Foulkes estimate = -29.21996102 Ry estimated scf accuracy < 0.00000885 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 1.3 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0790 -6.5552 -5.7174 -4.5663 -3.1472 -1.4538 0.5130 1.7884 4.3697 5.5244 5.9953 6.2181 6.7546 7.2250 7.4961 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7555 -4.2392 -3.4161 -2.2857 -0.8947 -0.2551 0.2238 0.8005 1.0422 2.1352 2.7201 3.5256 3.8934 5.1677 6.5172 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.4879 -1.9832 -1.1752 -0.0657 1.2961 1.3317 1.7993 2.5504 2.7201 2.8086 3.4481 3.5987 4.1260 4.9120 4.9357 the Fermi energy is 3.4732 ev ! total energy = -29.21996046 Ry Harris-Foulkes estimate = -29.21996045 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -182.01447362 Ry hartree contribution = 97.75031136 Ry xc contribution = -11.20681610 Ry ewald contribution = 66.25386160 Ry smearing contrib. (-TS) = -0.00284369 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.01016766 atom 2 type 1 force = 0.00000000 0.00000000 -0.00112981 atom 3 type 1 force = 0.00000000 0.00000000 0.00255994 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00255994 atom 6 type 1 force = 0.00000000 0.00000000 0.00112981 atom 7 type 1 force = 0.00000000 0.00000000 -0.01016766 Total force = 0.014914 Total SCF correction = 0.000168 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -29.2199604576 Ry new trust radius = 0.0101676599 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.119402767 Al 0.000000000 0.000000000 -1.414426039 Al 0.500000000 0.500000000 -0.706624293 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.706624293 Al 0.000000000 0.000000000 1.414426039 Al 0.500000000 0.500000000 2.119402767 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= -0.000280 negative rho (up, down): 1.796E-06 0.000E+00 total cpu time spent up to now is 0.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.91E-08, avg # of iterations = 1.7 negative rho (up, down): 2.938E-07 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -29.22016915 Ry Harris-Foulkes estimate = -29.22017685 Ry estimated scf accuracy < 0.00001795 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-08, avg # of iterations = 3.0 negative rho (up, down): 2.340E-07 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -29.22015873 Ry Harris-Foulkes estimate = -29.22018648 Ry estimated scf accuracy < 0.00032230 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-08, avg # of iterations = 2.7 negative rho (up, down): 1.745E-08 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22017348 Ry Harris-Foulkes estimate = -29.22017434 Ry estimated scf accuracy < 0.00000820 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.7 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0832 -6.5613 -5.7280 -4.5713 -3.1447 -1.4506 0.5179 1.7934 4.3762 5.5200 5.9886 6.2250 6.7423 7.2250 7.5044 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7597 -4.2453 -3.4267 -2.2908 -0.8925 -0.2593 0.2175 0.8035 1.0315 2.1297 2.7248 3.5278 3.8975 5.1712 6.5234 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.4921 -1.9894 -1.1859 -0.0711 1.2980 1.3273 1.7928 2.5386 2.7158 2.8082 3.4451 3.5925 4.1166 4.9148 4.9401 the Fermi energy is 3.4729 ev ! total energy = -29.22017348 Ry Harris-Foulkes estimate = -29.22017405 Ry estimated scf accuracy < 0.00000088 Ry The total energy is the sum of the following terms: one-electron contribution = -182.38014433 Ry hartree contribution = 97.93262330 Ry xc contribution = -11.20947569 Ry ewald contribution = 66.43971617 Ry smearing contrib. (-TS) = -0.00289294 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00950897 atom 2 type 1 force = 0.00000000 0.00000000 -0.00037957 atom 3 type 1 force = 0.00000000 0.00000000 0.00216631 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00216631 atom 6 type 1 force = 0.00000000 0.00000000 0.00037957 atom 7 type 1 force = 0.00000000 0.00000000 -0.00950897 Total force = 0.013803 Total SCF correction = 0.001183 number of scf cycles = 2 number of bfgs steps = 1 energy old = -29.2199604576 Ry energy new = -29.2201734801 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.867 new trust radius = 0.0111844259 bohr new conv_thr = 0.0000000213 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.117293811 Al 0.000000000 0.000000000 -1.414515906 Al 0.500000000 0.500000000 -0.706141922 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.706141922 Al 0.000000000 0.000000000 1.414515906 Al 0.500000000 0.500000000 2.117293811 Writing output data file pwscf.save Check: negative starting charge= -0.000280 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000284 negative rho (up, down): 2.256E-06 0.000E+00 total cpu time spent up to now is 1.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 2.3 negative rho (up, down): 3.918E-07 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -29.22038406 Ry Harris-Foulkes estimate = -29.22039272 Ry estimated scf accuracy < 0.00002036 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 2.3 negative rho (up, down): 1.368E-07 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -29.22038652 Ry Harris-Foulkes estimate = -29.22039108 Ry estimated scf accuracy < 0.00001749 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-08, avg # of iterations = 2.0 negative rho (up, down): 5.867E-08 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -29.22038766 Ry Harris-Foulkes estimate = -29.22038972 Ry estimated scf accuracy < 0.00001565 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.6 secs total energy = -29.22038868 Ry Harris-Foulkes estimate = -29.22038958 Ry estimated scf accuracy < 0.00001153 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -29.22038917 Ry Harris-Foulkes estimate = -29.22038912 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1.8 secs total energy = -29.22038920 Ry Harris-Foulkes estimate = -29.22038922 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.8 secs total energy = -29.22038922 Ry Harris-Foulkes estimate = -29.22038923 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 1.7 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0896 -6.5688 -5.7404 -4.5779 -3.1444 -1.4492 0.5214 1.7970 4.3816 5.5134 5.9805 6.2306 6.7280 7.2215 7.5045 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7661 -4.2528 -3.4392 -2.2976 -0.8925 -0.2658 0.2100 0.8047 1.0187 2.1225 2.7280 3.5277 3.9002 5.1730 6.5286 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.4986 -1.9970 -1.1987 -0.0781 1.2976 1.3208 1.7849 2.5247 2.7093 2.8061 3.4409 3.5844 4.1053 4.9152 4.9430 the Fermi energy is 3.4709 ev ! total energy = -29.22038922 Ry Harris-Foulkes estimate = -29.22038922 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -182.79245199 Ry hartree contribution = 98.13508460 Ry xc contribution = -11.21234049 Ry ewald contribution = 66.65226020 Ry smearing contrib. (-TS) = -0.00294154 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00879699 atom 2 type 1 force = 0.00000000 0.00000000 0.00033910 atom 3 type 1 force = 0.00000000 0.00000000 0.00192428 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00192428 atom 6 type 1 force = 0.00000000 0.00000000 -0.00033910 atom 7 type 1 force = 0.00000000 0.00000000 -0.00879699 Total force = 0.012744 Total SCF correction = 0.000030 number of scf cycles = 3 number of bfgs steps = 2 energy old = -29.2201734801 Ry energy new = -29.2203892203 Ry CASE: energy _new < energy _old new trust radius = 0.0167766388 bohr new conv_thr = 0.0000000216 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.114130378 Al 0.000000000 0.000000000 -1.414217158 Al 0.500000000 0.500000000 -0.705465192 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.705465192 Al 0.000000000 0.000000000 1.414217158 Al 0.500000000 0.500000000 2.114130378 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= -0.000288 negative rho (up, down): 7.160E-06 0.000E+00 total cpu time spent up to now is 2.0 secs per-process dynamical memory: 4.2 Mb 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 negative rho (up, down): 2.560E-06 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -29.22067766 Ry Harris-Foulkes estimate = -29.22068861 Ry estimated scf accuracy < 0.00002785 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.3 negative rho (up, down): 1.119E-06 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -29.22068044 Ry Harris-Foulkes estimate = -29.22068574 Ry estimated scf accuracy < 0.00001969 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 2.0 negative rho (up, down): 6.663E-07 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -29.22068060 Ry Harris-Foulkes estimate = -29.22068546 Ry estimated scf accuracy < 0.00004450 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 2.0 negative rho (up, down): 1.284E-08 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -29.22068318 Ry Harris-Foulkes estimate = -29.22068426 Ry estimated scf accuracy < 0.00001283 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs total energy = -29.22068383 Ry Harris-Foulkes estimate = -29.22068373 Ry estimated scf accuracy < 0.00000028 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.7 total cpu time spent up to now is 2.4 secs total energy = -29.22068388 Ry Harris-Foulkes estimate = -29.22068389 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2.5 secs total energy = -29.22068390 Ry Harris-Foulkes estimate = -29.22068391 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 1.3 total cpu time spent up to now is 2.5 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0991 -6.5806 -5.7564 -4.5861 -3.1436 -1.4458 0.5278 1.8036 4.3913 5.5035 5.9676 6.2398 6.7096 7.2166 7.5080 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7756 -4.2646 -3.4553 -2.3061 -0.8922 -0.2753 0.1980 0.8077 1.0024 2.1134 2.7338 3.5281 3.9055 5.1767 6.5378 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5081 -2.0089 -1.2150 -0.0870 1.2974 1.3111 1.7724 2.5069 2.6996 2.8032 3.4348 3.5743 4.0909 4.9159 4.9486 the Fermi energy is 3.4686 ev ! total energy = -29.22068390 Ry Harris-Foulkes estimate = -29.22068390 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.47027957 Ry hartree contribution = 98.47097274 Ry xc contribution = -11.21673406 Ry ewald contribution = 66.99835068 Ry smearing contrib. (-TS) = -0.00299370 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00786442 atom 2 type 1 force = 0.00000000 0.00000000 0.00120162 atom 3 type 1 force = 0.00000000 0.00000000 0.00159525 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00159525 atom 6 type 1 force = 0.00000000 0.00000000 -0.00120162 atom 7 type 1 force = 0.00000000 0.00000000 -0.00786442 Total force = 0.011475 Total SCF correction = 0.000120 number of scf cycles = 4 number of bfgs steps = 3 energy old = -29.2203892203 Ry energy new = -29.2206838991 Ry CASE: energy _new < energy _old new trust radius = 0.0251649582 bohr new conv_thr = 0.0000000295 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.109385227 Al 0.000000000 0.000000000 -1.411035670 Al 0.500000000 0.500000000 -0.704776583 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.704776583 Al 0.000000000 0.000000000 1.411035670 Al 0.500000000 0.500000000 2.109385227 Writing output data file pwscf.save Check: negative starting charge= -0.000288 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000293 negative rho (up, down): 1.773E-05 0.000E+00 total cpu time spent up to now is 2.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.7 negative rho (up, down): 7.395E-06 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -29.22102913 Ry Harris-Foulkes estimate = -29.22112450 Ry estimated scf accuracy < 0.00020263 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 3.3 negative rho (up, down): 6.671E-06 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.22086365 Ry Harris-Foulkes estimate = -29.22133806 Ry estimated scf accuracy < 0.00566861 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 3.0 negative rho (up, down): 4.549E-06 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.22110405 Ry Harris-Foulkes estimate = -29.22111908 Ry estimated scf accuracy < 0.00010835 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 1.0 negative rho (up, down): 4.468E-08 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -29.22111158 Ry Harris-Foulkes estimate = -29.22111110 Ry estimated scf accuracy < 0.00000241 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.0 secs total energy = -29.22111205 Ry Harris-Foulkes estimate = -29.22111218 Ry estimated scf accuracy < 0.00000193 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs total energy = -29.22111216 Ry Harris-Foulkes estimate = -29.22111213 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3.1 secs total energy = -29.22111216 Ry Harris-Foulkes estimate = -29.22111219 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 2.7 total cpu time spent up to now is 3.2 secs total energy = -29.22111218 Ry Harris-Foulkes estimate = -29.22111219 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1183 -6.6011 -5.7681 -4.5938 -3.1481 -1.4416 0.5370 1.8130 4.4089 5.4833 5.9453 6.2536 6.6964 7.2042 7.5157 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7947 -4.2851 -3.4672 -2.3142 -0.8974 -0.2946 0.1770 0.8115 0.9904 2.1048 2.7417 3.5236 3.9140 5.1805 6.5544 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5273 -2.0297 -1.2272 -0.0956 1.2914 1.2914 1.7507 2.4939 2.6800 2.7963 3.4246 3.5647 4.0797 4.9083 4.9568 the Fermi energy is 3.4643 ev ! total energy = -29.22111217 Ry Harris-Foulkes estimate = -29.22111218 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -184.82712498 Ry hartree contribution = 99.14561134 Ry xc contribution = -11.22334069 Ry ewald contribution = 67.68666281 Ry smearing contrib. (-TS) = -0.00292065 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00720537 atom 2 type 1 force = 0.00000000 0.00000000 0.00093300 atom 3 type 1 force = 0.00000000 0.00000000 0.00192159 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00192159 atom 6 type 1 force = 0.00000000 0.00000000 -0.00093300 atom 7 type 1 force = 0.00000000 0.00000000 -0.00720537 Total force = 0.010628 Total SCF correction = 0.000187 number of scf cycles = 5 number of bfgs steps = 4 energy old = -29.2206838991 Ry energy new = -29.2211121724 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.880 new trust radius = 0.0377474374 bohr new conv_thr = 0.0000000428 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.102267501 Al 0.000000000 0.000000000 -1.406826274 Al 0.500000000 0.500000000 -0.703559970 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.703559970 Al 0.000000000 0.000000000 1.406826274 Al 0.500000000 0.500000000 2.102267501 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= -0.000293 negative rho (up, down): 3.993E-05 0.000E+00 total cpu time spent up to now is 3.3 secs per-process dynamical memory: 4.2 Mb 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): 1.937E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -29.22153515 Ry Harris-Foulkes estimate = -29.22170206 Ry estimated scf accuracy < 0.00035856 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.3 negative rho (up, down): 1.755E-05 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -29.22124989 Ry Harris-Foulkes estimate = -29.22206318 Ry estimated scf accuracy < 0.00959623 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.0 negative rho (up, down): 1.245E-05 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -29.22166430 Ry Harris-Foulkes estimate = -29.22169082 Ry estimated scf accuracy < 0.00019799 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 1.0 negative rho (up, down): 5.648E-07 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -29.22167745 Ry Harris-Foulkes estimate = -29.22167683 Ry estimated scf accuracy < 0.00000552 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.7 total cpu time spent up to now is 3.7 secs total energy = -29.22167851 Ry Harris-Foulkes estimate = -29.22167853 Ry estimated scf accuracy < 0.00000365 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.8 secs total energy = -29.22167862 Ry Harris-Foulkes estimate = -29.22167862 Ry estimated scf accuracy < 0.00000052 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.7 total cpu time spent up to now is 3.9 secs total energy = -29.22167868 Ry Harris-Foulkes estimate = -29.22167873 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.7 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1466 -6.6313 -5.7887 -4.6066 -3.1536 -1.4354 0.5508 1.8274 4.4345 5.4535 5.9123 6.2735 6.6730 7.1855 7.5275 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8230 -4.3154 -3.4882 -2.3276 -0.9039 -0.3231 0.1460 0.8171 0.9693 2.0905 2.7535 3.5179 3.9266 5.1862 6.5785 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5558 -2.0604 -1.2487 -0.1097 1.2622 1.2834 1.7187 2.4710 2.6511 2.7853 3.4103 3.5488 4.0603 4.8988 4.9692 the Fermi energy is 3.4579 ev ! total energy = -29.22167868 Ry Harris-Foulkes estimate = -29.22167871 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -186.80775809 Ry hartree contribution = 100.12962084 Ry xc contribution = -11.23329398 Ry ewald contribution = 68.69263803 Ry smearing contrib. (-TS) = -0.00288548 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00601794 atom 2 type 1 force = 0.00000000 0.00000000 0.00086713 atom 3 type 1 force = 0.00000000 0.00000000 0.00220260 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00220260 atom 6 type 1 force = 0.00000000 0.00000000 -0.00086713 atom 7 type 1 force = 0.00000000 0.00000000 -0.00601794 Total force = 0.009145 Total SCF correction = 0.000344 number of scf cycles = 6 number of bfgs steps = 5 energy old = -29.2211121724 Ry energy new = -29.2216786771 Ry CASE: energy _new < energy _old new trust radius = 0.0566211561 bohr new conv_thr = 0.0000000567 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.091590911 Al 0.000000000 0.000000000 -1.400448277 Al 0.500000000 0.500000000 -0.701545727 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.701545727 Al 0.000000000 0.000000000 1.400448277 Al 0.500000000 0.500000000 2.091590911 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= -0.000291 negative rho (up, down): 8.164E-05 0.000E+00 total cpu time spent up to now is 4.0 secs per-process dynamical memory: 4.2 Mb 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): 4.371E-05 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -29.22201070 Ry Harris-Foulkes estimate = -29.22241975 Ry estimated scf accuracy < 0.00087342 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 3.3 negative rho (up, down): 4.028E-05 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -29.22128479 Ry Harris-Foulkes estimate = -29.22335641 Ry estimated scf accuracy < 0.02475777 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): 2.963E-05 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -29.22233623 Ry Harris-Foulkes estimate = -29.22238744 Ry estimated scf accuracy < 0.00035517 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 1.3 negative rho (up, down): 2.774E-06 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -29.22236214 Ry Harris-Foulkes estimate = -29.22236080 Ry estimated scf accuracy < 0.00001156 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-08, avg # of iterations = 2.7 negative rho (up, down): 2.866E-08 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -29.22236388 Ry Harris-Foulkes estimate = -29.22236388 Ry estimated scf accuracy < 0.00000483 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 1.3 total cpu time spent up to now is 4.5 secs total energy = -29.22236421 Ry Harris-Foulkes estimate = -29.22236409 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.7 total cpu time spent up to now is 4.5 secs total energy = -29.22236424 Ry Harris-Foulkes estimate = -29.22236430 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 1.7 total cpu time spent up to now is 4.6 secs total energy = -29.22236429 Ry Harris-Foulkes estimate = -29.22236429 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 1.3 total cpu time spent up to now is 4.7 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1904 -6.6767 -5.8202 -4.6262 -3.1615 -1.4264 0.5715 1.8491 4.4727 5.4074 5.8628 6.3017 6.6373 7.1555 7.5462 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8668 -4.3609 -3.5201 -2.3481 -0.9138 -0.3672 0.0995 0.8252 0.9371 2.0688 2.7712 3.5098 3.9458 5.1944 6.6144 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5999 -2.1066 -1.2814 -0.1313 1.2171 1.2716 1.6705 2.4360 2.6064 2.7664 3.3909 3.5246 4.0306 4.8847 4.9878 the Fermi energy is 3.4485 ev ! total energy = -29.22236427 Ry Harris-Foulkes estimate = -29.22236429 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -189.82028258 Ry hartree contribution = 101.62766872 Ry xc contribution = -11.24833672 Ry ewald contribution = 70.22150507 Ry smearing contrib. (-TS) = -0.00291877 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00419570 atom 2 type 1 force = 0.00000000 0.00000000 0.00075325 atom 3 type 1 force = 0.00000000 0.00000000 0.00257712 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00257712 atom 6 type 1 force = 0.00000000 0.00000000 -0.00075325 atom 7 type 1 force = 0.00000000 0.00000000 -0.00419570 Total force = 0.007045 Total SCF correction = 0.000217 number of scf cycles = 7 number of bfgs steps = 6 energy old = -29.2216786771 Ry energy new = -29.2223642746 Ry CASE: energy _new < energy _old new trust radius = 0.0653029447 bohr new conv_thr = 0.0000000420 Ry ATOMIC_POSITIONS (alat) Al 0.500000002 0.500000002 -2.079586775 Al 0.000000000 0.000000000 -1.390154104 Al 0.500000002 0.500000002 -0.689232083 Al 0.000000000 0.000000000 0.000000000 Al 0.500000002 0.500000002 0.689232083 Al 0.000000000 0.000000000 1.390154104 Al 0.500000002 0.500000002 2.079586775 Writing output data file pwscf.save Check: negative starting charge= -0.000291 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000292 negative rho (up, down): 1.127E-04 0.000E+00 total cpu time spent up to now is 4.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 6.208E-05 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -29.22127850 Ry Harris-Foulkes estimate = -29.22313311 Ry estimated scf accuracy < 0.00383210 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 3.3 negative rho (up, down): 5.734E-05 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -29.21729981 Ry Harris-Foulkes estimate = -29.22856215 Ry estimated scf accuracy < 0.14237994 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 3.3 negative rho (up, down): 3.965E-05 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -29.22291774 Ry Harris-Foulkes estimate = -29.22295186 Ry estimated scf accuracy < 0.00018753 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-07, avg # of iterations = 2.0 negative rho (up, down): 9.191E-06 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -29.22293991 Ry Harris-Foulkes estimate = -29.22294180 Ry estimated scf accuracy < 0.00003822 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.7 negative rho (up, down): 1.784E-08 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -29.22294410 Ry Harris-Foulkes estimate = -29.22294249 Ry estimated scf accuracy < 0.00000436 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.3 total cpu time spent up to now is 5.2 secs total energy = -29.22294460 Ry Harris-Foulkes estimate = -29.22294455 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.3 total cpu time spent up to now is 5.3 secs total energy = -29.22294469 Ry Harris-Foulkes estimate = -29.22294486 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 1.7 total cpu time spent up to now is 5.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2691 -6.6962 -5.8689 -4.6534 -3.1585 -1.4269 0.5909 1.8710 4.5233 5.3239 5.8429 6.3348 6.5817 7.0880 7.5830 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9453 -4.3806 -3.5693 -2.3765 -0.9155 -0.4442 0.0789 0.8241 0.8877 2.0399 2.7901 3.5111 3.9625 5.1906 6.6633 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6792 -2.1266 -1.3314 -0.1612 1.1356 1.2678 1.6506 2.3821 2.5289 2.7503 3.3834 3.4911 3.9856 4.8883 5.0081 the Fermi energy is 3.4422 ev ! total energy = -29.22294478 Ry Harris-Foulkes estimate = -29.22294480 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -194.31986741 Ry hartree contribution = 103.86682021 Ry xc contribution = -11.26553250 Ry ewald contribution = 72.49907017 Ry smearing contrib. (-TS) = -0.00343525 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00303756 atom 2 type 1 force = 0.00000000 0.00000000 0.00123154 atom 3 type 1 force = 0.00000000 0.00000000 -0.00252118 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00252118 atom 6 type 1 force = 0.00000000 0.00000000 -0.00123154 atom 7 type 1 force = 0.00000000 0.00000000 -0.00303756 Total force = 0.005848 Total SCF correction = 0.000198 number of scf cycles = 8 number of bfgs steps = 7 energy old = -29.2223642746 Ry energy new = -29.2229447802 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.918 new trust radius = 0.1015403462 bohr new conv_thr = 0.0000000304 Ry ATOMIC_POSITIONS (alat) Al 0.500000001 0.500000001 -2.060440141 Al 0.000000000 0.000000000 -1.378597942 Al 0.500000001 0.500000001 -0.688505531 Al 0.000000000 0.000000000 0.000000000 Al 0.500000001 0.500000001 0.688505531 Al 0.000000000 0.000000000 1.378597942 Al 0.500000001 0.500000001 2.060440141 Writing output data file pwscf.save Check: negative starting charge= -0.000292 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000292 negative rho (up, down): 2.391E-04 0.000E+00 total cpu time spent up to now is 5.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 1.324E-04 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -29.22243300 Ry Harris-Foulkes estimate = -29.22348527 Ry estimated scf accuracy < 0.00229924 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.7 negative rho (up, down): 1.207E-04 0.000E+00 total cpu time spent up to now is 5.7 secs total energy = -29.22123277 Ry Harris-Foulkes estimate = -29.22489793 Ry estimated scf accuracy < 0.03687199 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.0 negative rho (up, down): 9.465E-05 0.000E+00 total cpu time spent up to now is 5.8 secs total energy = -29.22311740 Ry Harris-Foulkes estimate = -29.22344139 Ry estimated scf accuracy < 0.00283847 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.3 negative rho (up, down): 1.223E-05 0.000E+00 total cpu time spent up to now is 5.8 secs total energy = -29.22327597 Ry Harris-Foulkes estimate = -29.22327081 Ry estimated scf accuracy < 0.00003410 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 4.0 negative rho (up, down): 4.149E-06 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -29.22328234 Ry Harris-Foulkes estimate = -29.22328351 Ry estimated scf accuracy < 0.00002076 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6.0 secs total energy = -29.22328343 Ry Harris-Foulkes estimate = -29.22328311 Ry estimated scf accuracy < 0.00000171 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6.0 secs total energy = -29.22328352 Ry Harris-Foulkes estimate = -29.22328392 Ry estimated scf accuracy < 0.00000244 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 2.7 total cpu time spent up to now is 6.1 secs total energy = -29.22328378 Ry Harris-Foulkes estimate = -29.22328392 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.3 total cpu time spent up to now is 6.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3435 -6.7907 -5.9198 -4.6864 -3.1783 -1.4079 0.6283 1.9121 4.5879 5.2459 5.7398 6.3755 6.5240 7.0407 7.6130 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0195 -4.4754 -3.6210 -2.4112 -0.9389 -0.5191 -0.0176 0.8357 0.8414 2.0028 2.8206 3.4922 3.9994 5.2081 6.7222 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7540 -2.2225 -1.3847 -0.1978 1.0593 1.2405 1.5504 2.3253 2.4519 2.7029 3.3531 3.4499 3.9371 4.8536 5.0410 the Fermi energy is 3.4244 ev ! total energy = -29.22328382 Ry Harris-Foulkes estimate = -29.22328384 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -199.64923987 Ry hartree contribution = 106.51427872 Ry xc contribution = -11.29287018 Ry ewald contribution = 75.20832651 Ry smearing contrib. (-TS) = -0.00377899 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00047014 atom 2 type 1 force = 0.00000000 0.00000000 0.00007510 atom 3 type 1 force = 0.00000000 0.00000000 0.00015306 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00015306 atom 6 type 1 force = 0.00000000 0.00000000 -0.00007510 atom 7 type 1 force = 0.00000000 0.00000000 0.00047014 Total force = 0.000707 Total SCF correction = 0.000257 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 9 number of bfgs steps = 8 energy old = -29.2229447802 Ry energy new = -29.2232838172 Ry CASE: energy _new < energy _old new trust radius = 0.0111099171 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) Al 0.500000001 0.500000001 -2.062535047 Al 0.000000000 0.000000000 -1.379672394 Al 0.500000001 0.500000001 -0.688715771 Al 0.000000000 0.000000000 0.000000000 Al 0.500000001 0.500000001 0.688715771 Al 0.000000000 0.000000000 1.379672394 Al 0.500000001 0.500000001 2.062535047 Writing output data file pwscf.save Check: negative starting charge= -0.000292 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000293 negative rho (up, down): 2.578E-06 0.000E+00 total cpu time spent up to now is 6.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 2.3 negative rho (up, down): 7.835E-07 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -29.22328404 Ry Harris-Foulkes estimate = -29.22328995 Ry estimated scf accuracy < 0.00001410 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 2.0 negative rho (up, down): 3.718E-07 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -29.22328653 Ry Harris-Foulkes estimate = -29.22328975 Ry estimated scf accuracy < 0.00001292 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 1.7 negative rho (up, down): 4.055E-08 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -29.22328801 Ry Harris-Foulkes estimate = -29.22328811 Ry estimated scf accuracy < 0.00000080 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.7 total cpu time spent up to now is 6.6 secs total energy = -29.22328787 Ry Harris-Foulkes estimate = -29.22328848 Ry estimated scf accuracy < 0.00000810 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.7 total cpu time spent up to now is 6.6 secs total energy = -29.22328826 Ry Harris-Foulkes estimate = -29.22328823 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 1.7 total cpu time spent up to now is 6.7 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3355 -6.7809 -5.9131 -4.6824 -3.1768 -1.4100 0.6241 1.9074 4.5810 5.2543 5.7505 6.3714 6.5316 7.0458 7.6095 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0115 -4.4655 -3.6142 -2.4070 -0.9369 -0.5110 -0.0076 0.8395 0.8425 2.0072 2.8171 3.4937 3.9953 5.2061 6.7158 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7459 -2.2126 -1.3778 -0.1934 1.0676 1.2429 1.5608 2.3327 2.4602 2.7083 3.3557 3.4549 3.9433 4.8565 5.0373 the Fermi energy is 3.4261 ev ! total energy = -29.22328827 Ry Harris-Foulkes estimate = -29.22328826 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.08127591 Ry hartree contribution = 106.23294652 Ry xc contribution = -11.28984740 Ry ewald contribution = 74.91860048 Ry smearing contrib. (-TS) = -0.00371195 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00001048 atom 2 type 1 force = 0.00000000 0.00000000 0.00006904 atom 3 type 1 force = 0.00000000 0.00000000 -0.00001890 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00001890 atom 6 type 1 force = 0.00000000 0.00000000 -0.00006904 atom 7 type 1 force = 0.00000000 0.00000000 0.00001048 Total force = 0.000102 Total SCF correction = 0.000034 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 10 scf cycles and 9 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -29.2232882676 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Al 0.500000001 0.500000001 -2.062535047 Al 0.000000000 0.000000000 -1.379672394 Al 0.500000001 0.500000001 -0.688715771 Al 0.000000000 0.000000000 0.000000000 Al 0.500000001 0.500000001 0.688715771 Al 0.000000000 0.000000000 1.379672394 Al 0.500000001 0.500000001 2.062535047 End final coordinates Writing output data file pwscf.save init_run : 0.17s CPU 0.07s WALL ( 1 calls) electrons : 19.62s CPU 6.11s WALL ( 10 calls) update_pot : 0.10s CPU 0.11s WALL ( 9 calls) forces : 0.50s CPU 0.21s WALL ( 10 calls) Called by init_run: wfcinit : 0.14s CPU 0.05s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 16.41s CPU 5.20s WALL ( 82 calls) sum_band : 2.55s CPU 0.66s WALL ( 82 calls) v_of_rho : 0.27s CPU 0.07s WALL ( 89 calls) mix_rho : 0.18s CPU 0.08s WALL ( 82 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.11s WALL ( 525 calls) cegterg : 15.93s CPU 4.98s WALL ( 246 calls) Called by sum_band: Called by *egterg: h_psi : 12.95s CPU 3.31s WALL ( 856 calls) g_psi : 0.03s CPU 0.04s WALL ( 607 calls) cdiaghg : 0.82s CPU 0.36s WALL ( 817 calls) Called by h_psi: h_psi:pot : 12.88s CPU 3.29s WALL ( 856 calls) h_psi:calbec : 1.54s CPU 0.38s WALL ( 856 calls) vloc_psi : 9.73s CPU 2.50s WALL ( 856 calls) add_vuspsi : 1.60s CPU 0.40s WALL ( 856 calls) General routines calbec : 1.85s CPU 0.46s WALL ( 976 calls) fft : 0.24s CPU 0.07s WALL ( 381 calls) fftw : 10.02s CPU 2.52s WALL ( 21990 calls) davcio : 0.00s CPU 0.00s WALL ( 3 calls) PWSCF : 20.58s CPU 6.76s WALL This run was terminated on: 23:55:57 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=