Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:19 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 9 1670 1670 345 Max 28 28 10 1674 1674 368 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/pietro/espresso-svn/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 Marzari-Vanderbilt 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 > 1.49Mb Estimated total allocated dynamical RAM > 5.98Mb 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 0.0 secs per-process dynamical memory: 4.5 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): 1.866E-04 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -28.84512730 Ry Harris-Foulkes estimate = -29.29323254 Ry estimated scf accuracy < 0.94247118 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 0.2 secs total energy = -27.65460988 Ry Harris-Foulkes estimate = -30.56928159 Ry estimated scf accuracy < 40.09070778 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 4.7 total cpu time spent up to now is 0.2 secs total energy = -29.21377313 Ry Harris-Foulkes estimate = -29.23682916 Ry estimated scf accuracy < 0.23043789 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.3 total cpu time spent up to now is 0.2 secs total energy = -29.21650979 Ry Harris-Foulkes estimate = -29.22422492 Ry estimated scf accuracy < 0.04247153 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 0.3 secs total energy = -29.21992992 Ry Harris-Foulkes estimate = -29.22073559 Ry estimated scf accuracy < 0.00581760 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 2.7 total cpu time spent up to now is 0.3 secs total energy = -29.22035312 Ry Harris-Foulkes estimate = -29.22039587 Ry estimated scf accuracy < 0.00087398 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 2.3 total cpu time spent up to now is 0.3 secs total energy = -29.22038683 Ry Harris-Foulkes estimate = -29.22040227 Ry estimated scf accuracy < 0.00010693 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 3.3 total cpu time spent up to now is 0.4 secs total energy = -29.22039024 Ry Harris-Foulkes estimate = -29.22039673 Ry estimated scf accuracy < 0.00003435 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 0.4 secs total energy = -29.22039416 Ry Harris-Foulkes estimate = -29.22039720 Ry estimated scf accuracy < 0.00002466 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1044 -6.5857 -5.7343 -4.5893 -3.1758 -1.4741 0.4979 1.7736 4.3550 5.4990 5.9649 6.2090 6.7371 7.2069 7.4965 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7809 -4.2698 -3.4330 -2.3086 -0.9234 -0.2805 0.1934 0.7799 1.0253 2.1121 2.7054 3.4965 3.8785 5.1462 6.5016 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5133 -2.0138 -1.1921 -0.0887 1.2674 1.3062 1.7687 2.5330 2.6947 2.7852 3.4203 3.5749 4.1097 4.8836 4.9214 the Fermi energy is 3.4446 ev ! total energy = -29.22039525 Ry Harris-Foulkes estimate = -29.22039546 Ry estimated scf accuracy < 0.00000027 Ry The total energy is the sum of the following terms: one-electron contribution = -181.98685523 Ry hartree contribution = 97.71682044 Ry xc contribution = -11.20535098 Ry ewald contribution = 66.25386160 Ry smearing contrib. (-TS) = 0.00112891 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 0.01018268 atom 2 type 1 force = 0.00000000 0.00000000 -0.00367850 atom 3 type 1 force = 0.00000000 0.00000000 0.00512477 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00512477 atom 6 type 1 force = 0.00000000 0.00000000 0.00367850 atom 7 type 1 force = 0.00000000 0.00000000 -0.01018268 Total force = 0.016940 Total SCF correction = 0.000678 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -29.2203952482 Ry new trust radius = 0.0101826806 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.119399935 Al 0.000000000 0.000000000 -1.414906625 Al 0.500000000 0.500000000 -0.706140664 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.706140664 Al 0.000000000 0.000000000 1.414906625 Al 0.500000000 0.500000000 2.119399935 Writing output data file Al.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): 6.974E-07 0.000E+00 total cpu time spent up to now is 0.5 secs per-process dynamical memory: 5.6 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): 8.607E-08 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -29.22062357 Ry Harris-Foulkes estimate = -29.22067348 Ry estimated scf accuracy < 0.00010359 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 3.3 negative rho (up, down): 6.669E-08 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -29.22051746 Ry Harris-Foulkes estimate = -29.22081545 Ry estimated scf accuracy < 0.00394877 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 3.0 negative rho (up, down): 1.150E-08 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -29.22066570 Ry Harris-Foulkes estimate = -29.22066604 Ry estimated scf accuracy < 0.00000252 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1077 -6.5890 -5.7473 -4.5949 -3.1707 -1.4707 0.5031 1.7788 4.3615 5.4955 5.9613 6.2158 6.7218 7.2063 7.5026 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7843 -4.2731 -3.4460 -2.3144 -0.9187 -0.2838 0.1901 0.7831 1.0120 2.1058 2.7106 3.5009 3.8826 5.1501 6.5081 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5167 -2.0171 -1.2053 -0.0947 1.2718 1.3028 1.7652 2.5184 2.6913 2.7860 3.4192 3.5677 4.0982 4.8898 4.9261 the Fermi energy is 3.4457 ev ! total energy = -29.22066573 Ry Harris-Foulkes estimate = -29.22066592 Ry estimated scf accuracy < 0.00000050 Ry The total energy is the sum of the following terms: one-electron contribution = -182.31583352 Ry hartree contribution = 97.87764979 Ry xc contribution = -11.20794325 Ry ewald contribution = 66.42446158 Ry smearing contrib. (-TS) = 0.00099967 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 0.00939733 atom 2 type 1 force = 0.00000000 0.00000000 -0.00253416 atom 3 type 1 force = 0.00000000 0.00000000 0.00435486 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00435486 atom 6 type 1 force = 0.00000000 0.00000000 0.00253416 atom 7 type 1 force = 0.00000000 0.00000000 -0.00939733 Total force = 0.015080 Total SCF correction = 0.000661 number of scf cycles = 2 number of bfgs steps = 1 energy old = -29.2203952482 Ry energy new = -29.2206657275 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.901 new trust radius = 0.0112009486 bohr new conv_thr = 0.0000000270 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.117287864 Al 0.000000000 0.000000000 -1.415482957 Al 0.500000000 0.500000000 -0.705158950 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.705158950 Al 0.000000000 0.000000000 1.415482957 Al 0.500000000 0.500000000 2.117287864 Writing output data file Al.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): 8.403E-07 0.000E+00 total cpu time spent up to now is 0.7 secs per-process dynamical memory: 5.6 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): 9.863E-08 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -29.22091240 Ry Harris-Foulkes estimate = -29.22092783 Ry estimated scf accuracy < 0.00003598 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.3 negative rho (up, down): 5.715E-08 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -29.22090558 Ry Harris-Foulkes estimate = -29.22092826 Ry estimated scf accuracy < 0.00015094 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.3 negative rho (up, down): 2.109E-08 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -29.22091400 Ry Harris-Foulkes estimate = -29.22092741 Ry estimated scf accuracy < 0.00016012 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -29.22092088 Ry Harris-Foulkes estimate = -29.22092134 Ry estimated scf accuracy < 0.00000265 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -29.22092116 Ry Harris-Foulkes estimate = -29.22092112 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1.0 secs total energy = -29.22092119 Ry Harris-Foulkes estimate = -29.22092119 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1.0 secs total energy = -29.22092120 Ry Harris-Foulkes estimate = -29.22092121 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.7 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1143 -6.5950 -5.7632 -4.6032 -3.1689 -1.4697 0.5064 1.7823 4.3666 5.4887 5.9549 6.2212 6.7034 7.2022 7.5040 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7908 -4.2790 -3.4620 -2.3229 -0.9172 -0.2904 0.1841 0.7838 0.9957 2.0969 2.7138 3.5023 3.8849 5.1515 6.5129 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5233 -2.0231 -1.2216 -0.1035 1.2729 1.2961 1.7590 2.5006 2.6848 2.7842 3.4157 3.5577 4.0839 4.8927 4.9289 the Fermi energy is 3.4442 ev ! total energy = -29.22092120 Ry Harris-Foulkes estimate = -29.22092121 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.70116015 Ry hartree contribution = 98.06832476 Ry xc contribution = -11.21088576 Ry ewald contribution = 66.62193559 Ry smearing contrib. (-TS) = 0.00086436 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 0.00856600 atom 2 type 1 force = 0.00000000 0.00000000 -0.00140391 atom 3 type 1 force = 0.00000000 0.00000000 0.00369310 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00369310 atom 6 type 1 force = 0.00000000 0.00000000 0.00140391 atom 7 type 1 force = 0.00000000 0.00000000 -0.00856600 Total force = 0.013341 Total SCF correction = 0.000065 number of scf cycles = 3 number of bfgs steps = 2 energy old = -29.2206657275 Ry energy new = -29.2209212035 Ry CASE: energy _new < energy _old new trust radius = 0.0168014230 bohr new conv_thr = 0.0000000255 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.114119756 Al 0.000000000 0.000000000 -1.415614500 Al 0.500000000 0.500000000 -0.703906757 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.703906757 Al 0.000000000 0.000000000 1.415614500 Al 0.500000000 0.500000000 2.114119756 Writing output data file Al.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): 4.167E-06 0.000E+00 total cpu time spent up to now is 1.2 secs per-process dynamical memory: 5.6 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): 7.003E-07 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22123122 Ry Harris-Foulkes estimate = -29.22124401 Ry estimated scf accuracy < 0.00003329 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.7 negative rho (up, down): 2.147E-07 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22122864 Ry Harris-Foulkes estimate = -29.22123786 Ry estimated scf accuracy < 0.00003762 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.0 negative rho (up, down): 1.195E-08 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -29.22122728 Ry Harris-Foulkes estimate = -29.22124594 Ry estimated scf accuracy < 0.00024873 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.3 secs total energy = -29.22123645 Ry Harris-Foulkes estimate = -29.22123651 Ry estimated scf accuracy < 0.00000081 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.3 secs total energy = -29.22123659 Ry Harris-Foulkes estimate = -29.22123660 Ry estimated scf accuracy < 0.00000046 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.7 total cpu time spent up to now is 1.3 secs total energy = -29.22123665 Ry Harris-Foulkes estimate = -29.22123664 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1.4 secs total energy = -29.22123666 Ry Harris-Foulkes estimate = -29.22123666 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.3 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1239 -6.6044 -5.7823 -4.6127 -3.1661 -1.4667 0.5127 1.7889 4.3761 5.4786 5.9445 6.2302 6.6812 7.1964 7.5081 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8004 -4.2884 -3.4812 -2.3327 -0.9150 -0.3000 0.1744 0.7865 0.9762 2.0865 2.7197 3.5045 3.8899 5.1549 6.5222 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5329 -2.0327 -1.2411 -0.1137 1.2746 1.2862 1.7490 2.4793 2.6751 2.7820 3.4109 3.5459 4.0667 4.8963 4.9345 the Fermi energy is 3.4430 ev ! total energy = -29.22123666 Ry Harris-Foulkes estimate = -29.22123666 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -183.36180383 Ry hartree contribution = 98.39593687 Ry xc contribution = -11.21531692 Ry ewald contribution = 66.95925188 Ry smearing contrib. (-TS) = 0.00069534 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 0.00750739 atom 2 type 1 force = 0.00000000 0.00000000 -0.00013269 atom 3 type 1 force = 0.00000000 0.00000000 0.00295866 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00295866 atom 6 type 1 force = 0.00000000 0.00000000 0.00013269 atom 7 type 1 force = 0.00000000 0.00000000 -0.00750739 Total force = 0.011413 Total SCF correction = 0.000036 number of scf cycles = 4 number of bfgs steps = 3 energy old = -29.2209212035 Ry energy new = -29.2212366591 Ry CASE: energy _new < energy _old new trust radius = 0.0252021344 bohr new conv_thr = 0.0000000315 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.109367596 Al 0.000000000 0.000000000 -1.412788084 Al 0.500000000 0.500000000 -0.702876691 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.702876691 Al 0.000000000 0.000000000 1.412788084 Al 0.500000000 0.500000000 2.109367596 Writing output data file Al.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): 1.173E-05 0.000E+00 total cpu time spent up to now is 1.5 secs per-process dynamical memory: 5.6 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): 4.366E-06 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -29.22156223 Ry Harris-Foulkes estimate = -29.22163639 Ry estimated scf accuracy < 0.00015962 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.3 negative rho (up, down): 3.825E-06 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -29.22142730 Ry Harris-Foulkes estimate = -29.22180938 Ry estimated scf accuracy < 0.00466714 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.0 negative rho (up, down): 2.252E-06 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -29.22162082 Ry Harris-Foulkes estimate = -29.22163192 Ry estimated scf accuracy < 0.00007958 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -29.22162657 Ry Harris-Foulkes estimate = -29.22162615 Ry estimated scf accuracy < 0.00000225 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1.7 secs total energy = -29.22162699 Ry Harris-Foulkes estimate = -29.22162693 Ry estimated scf accuracy < 0.00000089 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 1.3 total cpu time spent up to now is 1.7 secs total energy = -29.22162705 Ry Harris-Foulkes estimate = -29.22162703 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1.8 secs total energy = -29.22162706 Ry Harris-Foulkes estimate = -29.22162707 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.8 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1424 -6.6232 -5.7962 -4.6212 -3.1691 -1.4625 0.5219 1.7984 4.3937 5.4591 5.9239 6.2440 6.6654 7.1840 7.5164 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8189 -4.3073 -3.4953 -2.3416 -0.9187 -0.3186 0.1551 0.7903 0.9619 2.0770 2.7277 3.5013 3.8982 5.1588 6.5388 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5515 -2.0518 -1.2555 -0.1231 1.2671 1.2700 1.7289 2.4638 2.6563 2.7758 3.4017 3.5353 4.0537 4.8909 4.9428 the Fermi energy is 3.4397 ev ! total energy = -29.22162705 Ry Harris-Foulkes estimate = -29.22162707 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -184.69463581 Ry hartree contribution = 99.05825988 Ry xc contribution = -11.22192114 Ry ewald contribution = 67.63602454 Ry smearing contrib. (-TS) = 0.00064547 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 0.00679246 atom 2 type 1 force = 0.00000000 0.00000000 -0.00004468 atom 3 type 1 force = 0.00000000 0.00000000 0.00298687 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00298687 atom 6 type 1 force = 0.00000000 0.00000000 0.00004468 atom 7 type 1 force = 0.00000000 0.00000000 -0.00679246 Total force = 0.010494 Total SCF correction = 0.000208 number of scf cycles = 5 number of bfgs steps = 4 energy old = -29.2212366591 Ry energy new = -29.2216270543 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.856 new trust radius = 0.0378032017 bohr new conv_thr = 0.0000000390 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.102239354 Al 0.000000000 0.000000000 -1.408503842 Al 0.500000000 0.500000000 -0.701242309 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.701242309 Al 0.000000000 0.000000000 1.408503842 Al 0.500000000 0.500000000 2.102239354 Writing output data file Al.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): 3.024E-05 0.000E+00 total cpu time spent up to now is 1.9 secs per-process dynamical memory: 5.6 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): 1.390E-05 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -29.22196613 Ry Harris-Foulkes estimate = -29.22217791 Ry estimated scf accuracy < 0.00044838 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.3 negative rho (up, down): 1.245E-05 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -29.22154728 Ry Harris-Foulkes estimate = -29.22272385 Ry estimated scf accuracy < 0.01469575 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.0 negative rho (up, down): 7.977E-06 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -29.22214117 Ry Harris-Foulkes estimate = -29.22216145 Ry estimated scf accuracy < 0.00013411 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 1.3 negative rho (up, down): 4.506E-08 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -29.22215178 Ry Harris-Foulkes estimate = -29.22215100 Ry estimated scf accuracy < 0.00000528 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 2.7 total cpu time spent up to now is 2.1 secs total energy = -29.22215263 Ry Harris-Foulkes estimate = -29.22215250 Ry estimated scf accuracy < 0.00000190 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 1.3 total cpu time spent up to now is 2.1 secs total energy = -29.22215277 Ry Harris-Foulkes estimate = -29.22215271 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 2.7 total cpu time spent up to now is 2.2 secs total energy = -29.22215278 Ry Harris-Foulkes estimate = -29.22215280 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 1.7 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1707 -6.6513 -5.8171 -4.6340 -3.1734 -1.4563 0.5356 1.8128 4.4200 5.4292 5.8931 6.2641 6.6414 7.1646 7.5292 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8471 -4.3355 -3.5166 -2.3550 -0.9242 -0.3470 0.1263 0.7959 0.9405 2.0628 2.7396 3.4968 3.9108 5.1645 6.5637 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5800 -2.0804 -1.2773 -0.1372 1.2379 1.2632 1.6991 2.4404 2.6275 2.7656 3.3887 3.5194 4.0341 4.8829 4.9552 the Fermi energy is 3.4350 ev ! total energy = -29.22215278 Ry Harris-Foulkes estimate = -29.22215280 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -186.71527104 Ry hartree contribution = 100.06311516 Ry xc contribution = -11.23187339 Ry ewald contribution = 68.66133425 Ry smearing contrib. (-TS) = 0.00054225 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 0.00570230 atom 2 type 1 force = 0.00000000 0.00000000 0.00008761 atom 3 type 1 force = 0.00000000 0.00000000 0.00299257 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00299257 atom 6 type 1 force = 0.00000000 0.00000000 -0.00008761 atom 7 type 1 force = 0.00000000 0.00000000 -0.00570230 Total force = 0.009108 Total SCF correction = 0.000285 number of scf cycles = 6 number of bfgs steps = 5 energy old = -29.2216270543 Ry energy new = -29.2221527774 Ry CASE: energy _new < energy _old new trust radius = 0.0567048025 bohr new conv_thr = 0.0000000526 Ry ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.091546992 Al 0.000000000 0.000000000 -1.401344580 Al 0.500000000 0.500000000 -0.697568653 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.697568653 Al 0.000000000 0.000000000 1.401344580 Al 0.500000000 0.500000000 2.091546992 Writing output data file Al.save Check: negative starting charge= -0.000293 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000290 negative rho (up, down): 6.976E-05 0.000E+00 total cpu time spent up to now is 2.3 secs per-process dynamical memory: 5.6 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): 3.562E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -29.22228713 Ry Harris-Foulkes estimate = -29.22289252 Ry estimated scf accuracy < 0.00126576 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 3.3 negative rho (up, down): 3.251E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -29.22097993 Ry Harris-Foulkes estimate = -29.22465964 Ry estimated scf accuracy < 0.04715971 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 3.3 negative rho (up, down): 2.321E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -29.22281603 Ry Harris-Foulkes estimate = -29.22284044 Ry estimated scf accuracy < 0.00013971 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-07, avg # of iterations = 1.7 negative rho (up, down): 1.334E-06 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -29.22283053 Ry Harris-Foulkes estimate = -29.22282910 Ry estimated scf accuracy < 0.00001252 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 2.3 total cpu time spent up to now is 2.5 secs total energy = -29.22283206 Ry Harris-Foulkes estimate = -29.22283169 Ry estimated scf accuracy < 0.00000194 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.25E-09, avg # of iterations = 1.7 total cpu time spent up to now is 2.5 secs total energy = -29.22283232 Ry Harris-Foulkes estimate = -29.22283221 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 2.7 total cpu time spent up to now is 2.6 secs total energy = -29.22283234 Ry Harris-Foulkes estimate = -29.22283235 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 2.3 total cpu time spent up to now is 2.6 secs total energy = -29.22283235 Ry Harris-Foulkes estimate = -29.22283237 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 1.3 total cpu time spent up to now is 2.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2177 -6.6900 -5.8488 -4.6532 -3.1787 -1.4483 0.5559 1.8344 4.4607 5.3796 5.8510 6.2931 6.6053 7.1301 7.5510 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8940 -4.3742 -3.5487 -2.3751 -0.9317 -0.3939 0.0865 0.8031 0.9081 2.0416 2.7573 3.4911 3.9295 5.1713 6.6023 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6272 -2.1197 -1.3101 -0.1584 1.1894 1.2536 1.6581 2.4051 2.5801 2.7490 3.3726 3.4954 4.0044 4.8724 4.9739 the Fermi energy is 3.4288 ev ! total energy = -29.22283236 Ry Harris-Foulkes estimate = -29.22283236 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -189.94499590 Ry hartree contribution = 101.67074903 Ry xc contribution = -11.24692627 Ry ewald contribution = 70.29800786 Ry smearing contrib. (-TS) = 0.00033293 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 0.00423148 atom 2 type 1 force = 0.00000000 0.00000000 0.00014452 atom 3 type 1 force = 0.00000000 0.00000000 0.00245311 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00245311 atom 6 type 1 force = 0.00000000 0.00000000 -0.00014452 atom 7 type 1 force = 0.00000000 0.00000000 -0.00423148 Total force = 0.006920 Total SCF correction = 0.000021 number of scf cycles = 7 number of bfgs steps = 6 energy old = -29.2221527774 Ry energy new = -29.2228323592 Ry CASE: energy _new < energy _old new trust radius = 0.0850572038 bohr new conv_thr = 0.0000000423 Ry ATOMIC_POSITIONS (alat) Al 0.499999999 0.499999999 -2.075508450 Al 0.000000000 0.000000000 -1.390020442 Al 0.499999999 0.499999999 -0.691185344 Al 0.000000000 0.000000000 0.000000000 Al 0.499999999 0.499999999 0.691185344 Al 0.000000000 0.000000000 1.390020442 Al 0.499999999 0.499999999 2.075508450 Writing output data file Al.save Check: negative starting charge= -0.000290 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000293 negative rho (up, down): 1.570E-04 0.000E+00 total cpu time spent up to now is 2.7 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 negative rho (up, down): 8.853E-05 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.22238223 Ry Harris-Foulkes estimate = -29.22362887 Ry estimated scf accuracy < 0.00262086 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.3 negative rho (up, down): 8.193E-05 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.21973765 Ry Harris-Foulkes estimate = -29.22723798 Ry estimated scf accuracy < 0.09487948 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.3 negative rho (up, down): 5.909E-05 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -29.22347707 Ry Harris-Foulkes estimate = -29.22351832 Ry estimated scf accuracy < 0.00023194 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.7 negative rho (up, down): 5.471E-06 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -29.22350318 Ry Harris-Foulkes estimate = -29.22350026 Ry estimated scf accuracy < 0.00002947 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.7 negative rho (up, down): 2.275E-08 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -29.22350641 Ry Harris-Foulkes estimate = -29.22350567 Ry estimated scf accuracy < 0.00000350 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.1 secs total energy = -29.22350699 Ry Harris-Foulkes estimate = -29.22350681 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.3 total cpu time spent up to now is 3.1 secs total energy = -29.22350704 Ry Harris-Foulkes estimate = -29.22350704 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 2.3 total cpu time spent up to now is 3.2 secs total energy = -29.22350705 Ry Harris-Foulkes estimate = -29.22350707 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 1.3 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): -7.2926 -6.7463 -5.8969 -4.6821 -3.1862 -1.4371 0.5857 1.8672 4.5216 5.3002 5.7898 6.3339 6.5504 7.0740 7.5851 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9688 -4.4308 -3.5974 -2.4055 -0.9432 -0.4684 0.0285 0.8132 0.8591 2.0096 2.7832 3.4831 3.9577 5.1804 6.6596 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7026 -2.1771 -1.3601 -0.1906 1.1119 1.2391 1.5984 2.3515 2.5046 2.7207 3.3528 3.4591 3.9594 4.8573 5.0017 the Fermi energy is 3.4209 ev ! total energy = -29.22350706 Ry Harris-Foulkes estimate = -29.22350706 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.97086622 Ry hartree contribution = 104.17135302 Ry xc contribution = -11.26974960 Ry ewald contribution = 72.84593142 Ry smearing contrib. (-TS) = -0.00017569 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 0.00209374 atom 2 type 1 force = 0.00000000 0.00000000 0.00002575 atom 3 type 1 force = 0.00000000 0.00000000 0.00117373 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00117373 atom 6 type 1 force = 0.00000000 0.00000000 -0.00002575 atom 7 type 1 force = 0.00000000 0.00000000 -0.00209374 Total force = 0.003395 Total SCF correction = 0.000065 number of scf cycles = 8 number of bfgs steps = 7 energy old = -29.2228323592 Ry energy new = -29.2235070621 Ry CASE: energy _new < energy _old new trust radius = 0.0830569010 bohr new conv_thr = 0.0000000209 Ry ATOMIC_POSITIONS (alat) Al 0.499999999 0.499999999 -2.059847088 Al 0.000000000 0.000000000 -1.379193823 Al 0.499999999 0.499999999 -0.685216254 Al 0.000000000 0.000000000 0.000000000 Al 0.499999999 0.499999999 0.685216254 Al 0.000000000 0.000000000 1.379193823 Al 0.499999999 0.499999999 2.059847088 Writing output data file Al.save Check: negative starting charge= -0.000293 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000290 negative rho (up, down): 1.579E-04 0.000E+00 total cpu time spent up to now is 3.3 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 negative rho (up, down): 8.651E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -29.22275970 Ry Harris-Foulkes estimate = -29.22380839 Ry estimated scf accuracy < 0.00221944 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.3 negative rho (up, down): 8.004E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -29.22066716 Ry Harris-Foulkes estimate = -29.22668188 Ry estimated scf accuracy < 0.07401113 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.0 negative rho (up, down): 5.895E-05 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -29.22367090 Ry Harris-Foulkes estimate = -29.22371160 Ry estimated scf accuracy < 0.00023410 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.7 negative rho (up, down): 7.117E-06 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -29.22369638 Ry Harris-Foulkes estimate = -29.22369339 Ry estimated scf accuracy < 0.00002741 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): 2.758E-08 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -29.22369930 Ry Harris-Foulkes estimate = -29.22369867 Ry estimated scf accuracy < 0.00000340 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs total energy = -29.22369986 Ry Harris-Foulkes estimate = -29.22369966 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.3 total cpu time spent up to now is 3.6 secs total energy = -29.22369991 Ry Harris-Foulkes estimate = -29.22369991 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs total energy = -29.22369993 Ry Harris-Foulkes estimate = -29.22369994 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 1.3 total cpu time spent up to now is 3.7 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3667 -6.8032 -5.9448 -4.7108 -3.1935 -1.4254 0.6148 1.9002 4.5790 5.2216 5.7280 6.3697 6.4956 7.0197 7.6170 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0427 -4.4880 -3.6460 -2.4356 -0.9552 -0.5416 -0.0299 0.8103 0.8237 1.9780 2.8083 3.4756 3.9860 5.1899 6.7127 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7773 -2.2349 -1.4099 -0.2225 1.0353 1.2243 1.5381 2.2979 2.4299 2.6888 3.3368 3.4229 3.9145 4.8422 5.0288 the Fermi energy is 3.4144 ev ! total energy = -29.22369993 Ry Harris-Foulkes estimate = -29.22369994 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.88629239 Ry hartree contribution = 106.61671832 Ry xc contribution = -11.29231441 Ry ewald contribution = 75.33911247 Ry smearing contrib. (-TS) = -0.00092392 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 -0.00018621 atom 2 type 1 force = 0.00000000 0.00000000 -0.00009324 atom 3 type 1 force = 0.00000000 0.00000000 -0.00006933 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00006933 atom 6 type 1 force = 0.00000000 0.00000000 0.00009324 atom 7 type 1 force = 0.00000000 0.00000000 0.00018621 Total force = 0.000310 Total SCF correction = 0.000071 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 = -29.2235070621 Ry energy new = -29.2236999342 Ry CASE: energy _new < energy _old new trust radius = 0.0081653536 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) Al 0.499999999 0.499999999 -2.061386762 Al 0.000000000 0.000000000 -1.380345948 Al 0.499999999 0.499999999 -0.685773110 Al 0.000000000 0.000000000 0.000000000 Al 0.499999999 0.499999999 0.685773110 Al 0.000000000 0.000000000 1.380345948 Al 0.499999999 0.499999999 2.061386762 Writing output data file Al.save Check: negative starting charge= -0.000290 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000292 negative rho (up, down): 4.237E-07 0.000E+00 total cpu time spent up to now is 3.8 secs per-process dynamical memory: 5.6 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 negative rho (up, down): 2.483E-08 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -29.22369178 Ry Harris-Foulkes estimate = -29.22370298 Ry estimated scf accuracy < 0.00002369 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 negative rho (up, down): 1.584E-08 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -29.22367015 Ry Harris-Foulkes estimate = -29.22373261 Ry estimated scf accuracy < 0.00074529 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.7 total cpu time spent up to now is 3.9 secs total energy = -29.22370182 Ry Harris-Foulkes estimate = -29.22370218 Ry estimated scf accuracy < 0.00000309 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.3 total cpu time spent up to now is 4.0 secs total energy = -29.22370205 Ry Harris-Foulkes estimate = -29.22370203 Ry estimated scf accuracy < 0.00000040 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.7 total cpu time spent up to now is 4.0 secs total energy = -29.22370210 Ry Harris-Foulkes estimate = -29.22370211 Ry estimated scf accuracy < 0.00000031 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs total energy = -29.22370211 Ry Harris-Foulkes estimate = -29.22370211 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.3 total cpu time spent up to now is 4.1 secs total energy = -29.22370211 Ry Harris-Foulkes estimate = -29.22370211 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.7 total cpu time spent up to now is 4.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3592 -6.7975 -5.9405 -4.7082 -3.1926 -1.4266 0.6119 1.8969 4.5734 5.2295 5.7342 6.3663 6.5004 7.0251 7.6136 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0353 -4.4822 -3.6416 -2.4329 -0.9538 -0.5343 -0.0241 0.8147 0.8226 1.9808 2.8059 3.4765 3.9831 5.1889 6.7075 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7698 -2.2291 -1.4054 -0.2196 1.0430 1.2259 1.5442 2.3026 2.4374 2.6922 3.3382 3.4263 3.9185 4.8440 5.0261 the Fermi energy is 3.4149 ev ! total energy = -29.22370211 Ry Harris-Foulkes estimate = -29.22370211 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.39059205 Ry hartree contribution = 106.37002365 Ry xc contribution = -11.29008604 Ry ewald contribution = 75.08780056 Ry smearing contrib. (-TS) = -0.00084824 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 0.00001472 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000838 atom 3 type 1 force = 0.00000000 0.00000000 0.00000965 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000965 atom 6 type 1 force = 0.00000000 0.00000000 0.00000838 atom 7 type 1 force = 0.00000000 0.00000000 -0.00001472 Total force = 0.000028 Total SCF correction = 0.000039 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, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -29.2237021136 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Al 0.499999999 0.499999999 -2.061386762 Al 0.000000000 0.000000000 -1.380345948 Al 0.499999999 0.499999999 -0.685773110 Al 0.000000000 0.000000000 0.000000000 Al 0.499999999 0.499999999 0.685773110 Al 0.000000000 0.000000000 1.380345948 Al 0.499999999 0.499999999 2.061386762 End final coordinates Writing output data file Al.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 2.67s CPU 3.13s WALL ( 10 calls) update_pot : 0.08s CPU 0.08s WALL ( 9 calls) forces : 0.09s CPU 0.10s WALL ( 10 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.33s CPU 2.72s WALL ( 81 calls) sum_band : 0.19s CPU 0.24s WALL ( 81 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 91 calls) mix_rho : 0.04s CPU 0.04s WALL ( 81 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 519 calls) cegterg : 2.27s CPU 2.64s WALL ( 243 calls) Called by sum_band: Called by *egterg: h_psi : 1.06s CPU 1.28s WALL ( 858 calls) g_psi : 0.00s CPU 0.01s WALL ( 612 calls) cdiaghg : 0.51s CPU 0.57s WALL ( 828 calls) Called by h_psi: h_psi:pot : 1.05s CPU 1.26s WALL ( 858 calls) h_psi:calbec : 0.21s CPU 0.25s WALL ( 858 calls) vloc_psi : 0.71s CPU 0.84s WALL ( 858 calls) add_vuspsi : 0.13s CPU 0.17s WALL ( 858 calls) General routines calbec : 0.24s CPU 0.29s WALL ( 978 calls) fft : 0.03s CPU 0.02s WALL ( 383 calls) fftw : 0.72s CPU 0.87s WALL ( 22027 calls) davcio : 0.00s CPU 0.00s WALL ( 3 calls) Parallel routines fft_scatter : 0.28s CPU 0.43s WALL ( 22410 calls) PWSCF : 3.71s CPU 4.23s WALL This run was terminated on: 13:37:24 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=