Program PWSCF v.5.1.1 starts on 9Mar2015 at 7: 5: 5 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 Warning: card &CELL ignored Warning: card / ignored 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 8526 3409 848 1184522 299619 37444 Max 8528 3410 850 1184524 299627 37446 Sum 34109 13637 3397 4738093 1198487 149781 Title: test bravais-lattice index = 0 lattice parameter (alat) = 37.7945 a.u. unit-cell volume = 53986.6767 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 17 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0 0) nstep = 50 celldm(1)= 37.794523 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for C read from file: /home/student/espresso/upf_files/C.pw91-van_ak.UPF MD5 check sum: 33583606445ae204d469785d33d0edbd Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 2 for N read from file: /home/student/espresso/upf_files/N.pw91-van_ak.UPF MD5 check sum: fc5a03ebd1cac95b03088a1a415bf2f1 Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 3 for H read from file: /home/student/espresso/upf_files/H.pw91-van_ak.UPF MD5 check sum: b661d3f2a23e8d6e95f30b6c71249167 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) N 5.00 14.00670 N ( 1.00) H 1.00 1.00794 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.5073000 0.4552900 0.4005700 ) 2 N tau( 2) = ( 0.4575400 0.3967300 0.4055100 ) 3 C tau( 3) = ( 0.3862800 0.4257400 0.4024900 ) 4 C tau( 4) = ( 0.3919900 0.5022200 0.3956800 ) 5 C tau( 5) = ( 0.4667800 0.5204900 0.3944900 ) 6 H tau( 6) = ( 0.5633900 0.4452100 0.4018000 ) 7 H tau( 7) = ( 0.4650200 0.3419600 0.4104600 ) 8 H tau( 8) = ( 0.3412100 0.3909600 0.4053300 ) 9 H tau( 9) = ( 0.3448800 0.5341500 0.3925400 ) 10 H tau( 10) = ( 0.4827400 0.5750000 0.3897100 ) number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0070 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 4738093 G-vectors FFT dimensions: ( 216, 216, 216) Smooth grid: 1198487 G-vectors FFT dimensions: ( 135, 135, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.71 Mb ( 37445, 17) NL pseudopotentials 25.71 Mb ( 37445, 45) Each V/rho on FFT grid 38.44 Mb ( 2519424) Each G-vector array 9.04 Mb ( 1184523) G-vector shells 0.07 Mb ( 9048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.85 Mb ( 37445, 68) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.01 Mb ( 45, 17) Arrays for rho mixing 307.55 Mb ( 2519424, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.018955 starting charge 25.99980, renormalised to 26.00000 negative rho (up, down): 1.896E-02 0.000E+00 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 59.8 secs per-process dynamical memory: 448.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.400E-02 0.000E+00 total cpu time spent up to now is 139.6 secs total energy = -71.42329753 Ry Harris-Foulkes estimate = -71.52991036 Ry estimated scf accuracy < 0.78776589 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 1.0 negative rho (up, down): 1.909E-02 0.000E+00 total cpu time spent up to now is 211.9 secs total energy = -71.16571352 Ry Harris-Foulkes estimate = -71.43162920 Ry estimated scf accuracy < 0.52886420 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.0 negative rho (up, down): 1.382E-02 0.000E+00 total cpu time spent up to now is 290.5 secs total energy = -71.26121823 Ry Harris-Foulkes estimate = -71.27336196 Ry estimated scf accuracy < 0.07384624 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 6.0 negative rho (up, down): 3.052E-02 0.000E+00 total cpu time spent up to now is 366.0 secs total energy = -71.24627772 Ry Harris-Foulkes estimate = -71.26623680 Ry estimated scf accuracy < 0.05045274 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.0 negative rho (up, down): 2.250E-02 0.000E+00 total cpu time spent up to now is 445.5 secs total energy = -71.25164001 Ry Harris-Foulkes estimate = -71.25694324 Ry estimated scf accuracy < 0.01708839 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 4.0 negative rho (up, down): 2.446E-02 0.000E+00 total cpu time spent up to now is 519.2 secs total energy = -71.24903497 Ry Harris-Foulkes estimate = -71.25283320 Ry estimated scf accuracy < 0.00714901 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 12.0 negative rho (up, down): 2.180E-02 0.000E+00 total cpu time spent up to now is 601.7 secs total energy = -71.25104501 Ry Harris-Foulkes estimate = -71.25139613 Ry estimated scf accuracy < 0.00174816 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 3.0 negative rho (up, down): 2.140E-02 0.000E+00 total cpu time spent up to now is 675.7 secs total energy = -71.25016886 Ry Harris-Foulkes estimate = -71.25116204 Ry estimated scf accuracy < 0.00211663 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 2.0 negative rho (up, down): 2.066E-02 0.000E+00 total cpu time spent up to now is 749.4 secs total energy = -71.25003053 Ry Harris-Foulkes estimate = -71.25033387 Ry estimated scf accuracy < 0.00050112 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 1.0 negative rho (up, down): 2.038E-02 0.000E+00 total cpu time spent up to now is 821.8 secs total energy = -71.24976336 Ry Harris-Foulkes estimate = -71.25005273 Ry estimated scf accuracy < 0.00029620 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 negative rho (up, down): 2.025E-02 0.000E+00 total cpu time spent up to now is 898.6 secs total energy = -71.24970191 Ry Harris-Foulkes estimate = -71.24982885 Ry estimated scf accuracy < 0.00001040 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 2.0 negative rho (up, down): 2.041E-02 0.000E+00 total cpu time spent up to now is 971.8 secs total energy = -71.24961134 Ry Harris-Foulkes estimate = -71.24970267 Ry estimated scf accuracy < 0.00000855 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.0 negative rho (up, down): 2.080E-02 0.000E+00 total cpu time spent up to now is 1044.9 secs total energy = -71.24955035 Ry Harris-Foulkes estimate = -71.24961218 Ry estimated scf accuracy < 0.00000246 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 2.0 negative rho (up, down): 2.124E-02 0.000E+00 total cpu time spent up to now is 1121.4 secs total energy = -71.24950281 Ry Harris-Foulkes estimate = -71.24955077 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 negative rho (up, down): 2.175E-02 0.000E+00 total cpu time spent up to now is 1197.0 secs total energy = -71.24946883 Ry Harris-Foulkes estimate = -71.24950289 Ry estimated scf accuracy < 0.00000021 Ry iteration # 16 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 3.0 negative rho (up, down): 2.230E-02 0.000E+00 total cpu time spent up to now is 1274.0 secs total energy = -71.24944424 Ry Harris-Foulkes estimate = -71.24946892 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.0 negative rho (up, down): 2.286E-02 0.000E+00 total cpu time spent up to now is 1351.5 secs total energy = -71.24942673 Ry Harris-Foulkes estimate = -71.24944430 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.0 negative rho (up, down): 2.341E-02 0.000E+00 total cpu time spent up to now is 1429.8 secs total energy = -71.24941340 Ry Harris-Foulkes estimate = -71.24942677 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.75E-11, avg # of iterations = 3.0 negative rho (up, down): 2.394E-02 0.000E+00 total cpu time spent up to now is 1508.6 secs total energy = -71.24940285 Ry Harris-Foulkes estimate = -71.24941343 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.62E-11, avg # of iterations = 3.0 negative rho (up, down): 2.445E-02 0.000E+00 total cpu time spent up to now is 1588.0 secs total energy = -71.24939519 Ry Harris-Foulkes estimate = -71.24940288 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.99E-11, avg # of iterations = 3.0 negative rho (up, down): 2.493E-02 0.000E+00 total cpu time spent up to now is 1665.9 secs total energy = -71.24939077 Ry Harris-Foulkes estimate = -71.24939521 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 3.0 negative rho (up, down): 2.997E-02 0.000E+00 total cpu time spent up to now is 1741.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -22.1642 -18.0650 -16.7603 -14.0780 -13.2558 -12.5362 -10.1787 -9.7829 -9.2025 -8.7590 -8.5917 -5.7620 -4.9778 -1.2950 -0.8204 -0.2141 -0.1830 the Fermi energy is -3.1372 ev ! total energy = -71.24937328 Ry Harris-Foulkes estimate = -71.24939080 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.13007058 Ry hartree contribution = 156.31448832 Ry xc contribution = -21.69471628 Ry ewald contribution = 101.26092526 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.13698507 0.02068100 -0.00266590 atom 2 type 2 force = -0.06180590 0.10402131 -0.00982173 atom 3 type 1 force = 0.12766468 0.08991671 -0.00718161 atom 4 type 1 force = 0.07391821 -0.15338373 0.01418821 atom 5 type 1 force = -0.05182368 -0.14245423 0.01233726 atom 6 type 3 force = -0.06583683 0.01148021 -0.00137625 atom 7 type 3 force = 0.00015384 0.12440639 -0.01112960 atom 8 type 3 force = 0.05253918 0.03893121 -0.00314431 atom 9 type 3 force = 0.06024047 -0.02571791 0.00271227 atom 10 type 3 force = 0.00193509 -0.06788096 0.00608168 Total force = 0.379467 Total SCF correction = 0.000117 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -71.2493732792 Ry new trust radius = 0.1708560107 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (angstrom) C 10.073510625 9.116743914 8.009989269 N 9.118093725 7.989645708 8.105002564 C 7.793157241 8.562381875 8.045999653 C 7.878915834 9.963232825 7.921108075 C 9.308176089 10.334416467 7.896328596 H 11.232960651 8.910275066 8.035271717 H 9.300481407 6.905033024 8.203310468 H 6.852002539 7.839801511 8.104936103 H 6.929477885 10.669390666 7.852235270 H 9.655824004 11.464078944 7.797418285 Writing output data file test.save Check: negative starting charge= -0.018955 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019141 negative rho (up, down): 5.046E-02 0.000E+00 total cpu time spent up to now is 1835.5 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 4.496E-02 0.000E+00 total cpu time spent up to now is 1949.4 secs total energy = -71.35540521 Ry Harris-Foulkes estimate = -71.36136442 Ry estimated scf accuracy < 0.04249012 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.0 negative rho (up, down): 4.152E-02 0.000E+00 total cpu time spent up to now is 2021.0 secs total energy = -71.34443080 Ry Harris-Foulkes estimate = -71.35586612 Ry estimated scf accuracy < 0.02537971 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 2.0 negative rho (up, down): 3.792E-02 0.000E+00 total cpu time spent up to now is 2096.4 secs total energy = -71.34909220 Ry Harris-Foulkes estimate = -71.34948554 Ry estimated scf accuracy < 0.00199243 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.66E-06, avg # of iterations = 10.0 negative rho (up, down): 3.929E-02 0.000E+00 total cpu time spent up to now is 2175.7 secs total energy = -71.34914500 Ry Harris-Foulkes estimate = -71.34935426 Ry estimated scf accuracy < 0.00127339 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 3.0 negative rho (up, down): 3.640E-02 0.000E+00 total cpu time spent up to now is 2249.6 secs total energy = -71.34910504 Ry Harris-Foulkes estimate = -71.34925276 Ry estimated scf accuracy < 0.00004778 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 7.0 negative rho (up, down): 3.416E-02 0.000E+00 total cpu time spent up to now is 2326.4 secs total energy = -71.34895910 Ry Harris-Foulkes estimate = -71.34911134 Ry estimated scf accuracy < 0.00002515 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.67E-08, avg # of iterations = 2.0 negative rho (up, down): 3.195E-02 0.000E+00 total cpu time spent up to now is 2399.7 secs total energy = -71.34879963 Ry Harris-Foulkes estimate = -71.34896223 Ry estimated scf accuracy < 0.00001172 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 negative rho (up, down): 3.044E-02 0.000E+00 total cpu time spent up to now is 2472.1 secs total energy = -71.34865340 Ry Harris-Foulkes estimate = -71.34880049 Ry estimated scf accuracy < 0.00000464 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 negative rho (up, down): 2.907E-02 0.000E+00 total cpu time spent up to now is 2547.9 secs total energy = -71.34851624 Ry Harris-Foulkes estimate = -71.34865428 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 negative rho (up, down): 2.808E-02 0.000E+00 total cpu time spent up to now is 2624.5 secs total energy = -71.34839447 Ry Harris-Foulkes estimate = -71.34851642 Ry estimated scf accuracy < 0.00000051 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 negative rho (up, down): 2.739E-02 0.000E+00 total cpu time spent up to now is 2699.4 secs total energy = -71.34829147 Ry Harris-Foulkes estimate = -71.34839455 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.0 negative rho (up, down): 2.694E-02 0.000E+00 total cpu time spent up to now is 2775.5 secs total energy = -71.34820860 Ry Harris-Foulkes estimate = -71.34829157 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.0 negative rho (up, down): 2.671E-02 0.000E+00 total cpu time spent up to now is 2852.1 secs total energy = -71.34814143 Ry Harris-Foulkes estimate = -71.34820862 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 2.0 negative rho (up, down): 2.663E-02 0.000E+00 total cpu time spent up to now is 2928.7 secs total energy = -71.34808580 Ry Harris-Foulkes estimate = -71.34814145 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.81E-11, avg # of iterations = 3.0 negative rho (up, down): 3.130E-02 0.000E+00 total cpu time spent up to now is 3004.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -23.1329 -18.5735 -17.1242 -13.9621 -13.2327 -12.6000 -10.2183 -9.6558 -9.2155 -9.1546 -8.7775 -5.8480 -5.1247 -0.8307 -0.6491 -0.1481 0.0084 the Fermi energy is -2.9711 ev ! total energy = -71.34786596 Ry Harris-Foulkes estimate = -71.34808582 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -319.28981974 Ry hartree contribution = 162.40522957 Ry xc contribution = -21.98866026 Ry ewald contribution = 107.52538447 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01636022 -0.02170213 0.00175278 atom 2 type 2 force = -0.00821074 0.04327026 -0.00396904 atom 3 type 1 force = -0.00292741 -0.05005741 0.00454038 atom 4 type 1 force = -0.01440407 -0.00086154 0.00005355 atom 5 type 1 force = -0.00445121 -0.01335988 0.00112402 atom 6 type 3 force = -0.09733504 0.01778043 -0.00214475 atom 7 type 3 force = -0.00857975 0.12077692 -0.01087245 atom 8 type 3 force = 0.08152642 0.06454421 -0.00526300 atom 9 type 3 force = 0.08549713 -0.05666317 0.00560173 atom 10 type 3 force = -0.01475511 -0.10372768 0.00917676 Total force = 0.250334 Total SCF correction = 0.002250 number of scf cycles = 2 number of bfgs steps = 1 energy old = -71.2493732792 Ry energy new = -71.3478659607 Ry CASE: energy _new < energy _old new trust radius = 0.2668733614 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (angstrom) C 10.008942911 9.107809069 8.010333530 N 9.088320693 8.062517851 8.098212037 C 7.839284585 8.557774068 8.046786838 C 7.895800735 9.904428431 7.926527359 C 9.285092488 10.270094710 7.901873671 H 11.132774811 8.928369166 8.033092370 H 9.293908357 7.045537477 8.190688499 H 6.934929428 7.904444748 8.099676471 H 7.018392863 10.615847110 7.857592951 H 9.645153130 11.358177370 7.806816274 Writing output data file test.save Check: negative starting charge= -0.019141 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019218 negative rho (up, down): 5.597E-02 0.000E+00 total cpu time spent up to now is 3094.6 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 16.0 negative rho (up, down): 4.962E-02 0.000E+00 total cpu time spent up to now is 3209.5 secs total energy = -71.42915271 Ry Harris-Foulkes estimate = -71.43716468 Ry estimated scf accuracy < 0.05952718 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 1.0 negative rho (up, down): 4.447E-02 0.000E+00 total cpu time spent up to now is 3280.9 secs total energy = -71.41379584 Ry Harris-Foulkes estimate = -71.42974243 Ry estimated scf accuracy < 0.03625236 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.0 negative rho (up, down): 4.001E-02 0.000E+00 total cpu time spent up to now is 3356.7 secs total energy = -71.42067819 Ry Harris-Foulkes estimate = -71.42106145 Ry estimated scf accuracy < 0.00266531 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 6.0 negative rho (up, down): 4.149E-02 0.000E+00 total cpu time spent up to now is 3430.2 secs total energy = -71.42074418 Ry Harris-Foulkes estimate = -71.42077932 Ry estimated scf accuracy < 0.00191677 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.37E-06, avg # of iterations = 3.0 negative rho (up, down): 3.862E-02 0.000E+00 total cpu time spent up to now is 3506.5 secs total energy = -71.42081744 Ry Harris-Foulkes estimate = -71.42104082 Ry estimated scf accuracy < 0.00036865 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 3.706E-02 0.000E+00 total cpu time spent up to now is 3584.1 secs total energy = -71.42077438 Ry Harris-Foulkes estimate = -71.42086457 Ry estimated scf accuracy < 0.00007155 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 2.0 negative rho (up, down): 3.463E-02 0.000E+00 total cpu time spent up to now is 3658.1 secs total energy = -71.42063683 Ry Harris-Foulkes estimate = -71.42078382 Ry estimated scf accuracy < 0.00001873 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 2.0 negative rho (up, down): 3.296E-02 0.000E+00 total cpu time spent up to now is 3730.2 secs total energy = -71.42050829 Ry Harris-Foulkes estimate = -71.42063795 Ry estimated scf accuracy < 0.00002226 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 2.0 negative rho (up, down): 3.146E-02 0.000E+00 total cpu time spent up to now is 3805.6 secs total energy = -71.42037777 Ry Harris-Foulkes estimate = -71.42051141 Ry estimated scf accuracy < 0.00000204 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.86E-09, avg # of iterations = 2.0 negative rho (up, down): 3.038E-02 0.000E+00 total cpu time spent up to now is 3880.9 secs total energy = -71.42025697 Ry Harris-Foulkes estimate = -71.42037814 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.0 negative rho (up, down): 2.961E-02 0.000E+00 total cpu time spent up to now is 3956.7 secs total energy = -71.42014888 Ry Harris-Foulkes estimate = -71.42025712 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 3.0 negative rho (up, down): 2.909E-02 0.000E+00 total cpu time spent up to now is 4034.1 secs total energy = -71.42005726 Ry Harris-Foulkes estimate = -71.42014895 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.23E-10, avg # of iterations = 2.0 negative rho (up, down): 2.879E-02 0.000E+00 total cpu time spent up to now is 4109.7 secs total energy = -71.41998018 Ry Harris-Foulkes estimate = -71.42005730 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.0 negative rho (up, down): 3.330E-02 0.000E+00 total cpu time spent up to now is 4184.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.4035 -18.9864 -17.6717 -14.2624 -13.6640 -13.0742 -10.3136 -10.0319 -9.9389 -9.2214 -8.7051 -5.8634 -5.1961 -0.6433 -0.1084 -0.0315 0.0865 the Fermi energy is -2.9291 ev ! total energy = -71.41970341 Ry Harris-Foulkes estimate = -71.41998021 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -334.38365978 Ry hartree contribution = 169.95211630 Ry xc contribution = -22.51597014 Ry ewald contribution = 115.52781021 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.06353964 -0.02463766 0.00248657 atom 2 type 2 force = 0.06107200 -0.05186005 0.00525776 atom 3 type 1 force = -0.09415781 -0.04793975 0.00371708 atom 4 type 1 force = -0.02545023 0.08738015 -0.00792658 atom 5 type 1 force = -0.00764117 0.07516996 -0.00678737 atom 6 type 3 force = -0.06336846 0.00613777 -0.00095329 atom 7 type 3 force = 0.00017486 0.04748458 -0.00432110 atom 8 type 3 force = 0.03495209 0.01768757 -0.00137559 atom 9 type 3 force = 0.04204513 -0.03627321 0.00348676 atom 10 type 3 force = -0.01116605 -0.07314936 0.00641577 Total force = 0.229896 Total SCF correction = 0.002322 number of scf cycles = 3 number of bfgs steps = 2 energy old = -71.3478659607 Ry energy new = -71.4197034055 Ry CASE: energy _new < energy _old new trust radius = 0.1166822947 bohr new conv_thr = 0.0000000094 Ry ATOMIC_POSITIONS (angstrom) C 10.012256222 9.098172793 8.011157701 N 9.108975301 8.058168012 8.098837501 C 7.815349979 8.551317604 8.047241656 C 7.899012421 9.917912174 7.925372236 C 9.267623730 10.278955132 7.900941974 H 11.077943177 8.935032653 8.032164766 H 9.293966146 7.105787785 8.185254532 H 6.969485818 7.925233793 8.098028266 H 7.059101646 10.587431610 7.860385704 H 9.638885561 11.296988444 7.812215664 Writing output data file test.save Check: negative starting charge= -0.019218 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019372 negative rho (up, down): 3.627E-02 0.000E+00 total cpu time spent up to now is 4274.1 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 negative rho (up, down): 3.552E-02 0.000E+00 total cpu time spent up to now is 4381.4 secs total energy = -71.43477241 Ry Harris-Foulkes estimate = -71.43561746 Ry estimated scf accuracy < 0.00789500 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 1.0 negative rho (up, down): 3.531E-02 0.000E+00 total cpu time spent up to now is 4452.7 secs total energy = -71.43218440 Ry Harris-Foulkes estimate = -71.43479834 Ry estimated scf accuracy < 0.00579045 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.0 negative rho (up, down): 3.471E-02 0.000E+00 total cpu time spent up to now is 4528.1 secs total energy = -71.43289511 Ry Harris-Foulkes estimate = -71.43305633 Ry estimated scf accuracy < 0.00049696 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.0 negative rho (up, down): 3.463E-02 0.000E+00 total cpu time spent up to now is 4601.1 secs total energy = -71.43289524 Ry Harris-Foulkes estimate = -71.43294959 Ry estimated scf accuracy < 0.00023593 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 2.0 negative rho (up, down): 3.422E-02 0.000E+00 total cpu time spent up to now is 4675.0 secs total energy = -71.43288602 Ry Harris-Foulkes estimate = -71.43292234 Ry estimated scf accuracy < 0.00003807 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 negative rho (up, down): 3.409E-02 0.000E+00 total cpu time spent up to now is 4747.0 secs total energy = -71.43287247 Ry Harris-Foulkes estimate = -71.43288799 Ry estimated scf accuracy < 0.00002193 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 2.0 negative rho (up, down): 3.384E-02 0.000E+00 total cpu time spent up to now is 4820.7 secs total energy = -71.43285409 Ry Harris-Foulkes estimate = -71.43287497 Ry estimated scf accuracy < 0.00000472 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.0 negative rho (up, down): 3.367E-02 0.000E+00 total cpu time spent up to now is 4892.9 secs total energy = -71.43283741 Ry Harris-Foulkes estimate = -71.43285443 Ry estimated scf accuracy < 0.00000244 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 3.0 negative rho (up, down): 3.354E-02 0.000E+00 total cpu time spent up to now is 4970.5 secs total energy = -71.43282452 Ry Harris-Foulkes estimate = -71.43283812 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 1.0 negative rho (up, down): 3.345E-02 0.000E+00 total cpu time spent up to now is 5042.5 secs total energy = -71.43281307 Ry Harris-Foulkes estimate = -71.43282453 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.0 negative rho (up, down): 3.339E-02 0.000E+00 total cpu time spent up to now is 5119.3 secs total energy = -71.43280358 Ry Harris-Foulkes estimate = -71.43281320 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.28E-10, avg # of iterations = 2.0 negative rho (up, down): 3.335E-02 0.000E+00 total cpu time spent up to now is 5192.5 secs total energy = -71.43279604 Ry Harris-Foulkes estimate = -71.43280360 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 4.0 negative rho (up, down): 3.333E-02 0.000E+00 total cpu time spent up to now is 5270.1 secs total energy = -71.43279001 Ry Harris-Foulkes estimate = -71.43279608 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 3.0 negative rho (up, down): 3.381E-02 0.000E+00 total cpu time spent up to now is 5342.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2846 -19.1292 -17.6807 -14.6472 -13.7403 -13.3684 -10.4688 -10.2716 -9.8154 -9.2632 -8.9826 -5.9207 -5.1089 -0.4381 -0.1978 -0.0589 0.1424 the Fermi energy is -2.7682 ev ! total energy = -71.43276480 Ry Harris-Foulkes estimate = -71.43279002 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -336.04570413 Ry hartree contribution = 170.78551814 Ry xc contribution = -22.67333259 Ry ewald contribution = 116.50075377 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02227396 0.02124621 -0.00206591 atom 2 type 2 force = -0.03173627 0.07454976 -0.00674257 atom 3 type 1 force = 0.04139294 0.01945083 -0.00146488 atom 4 type 1 force = -0.00177821 0.00269680 -0.00023739 atom 5 type 1 force = 0.01664169 -0.01523774 0.00143004 atom 6 type 3 force = 0.00594004 -0.00311821 0.00030845 atom 7 type 3 force = 0.02636718 -0.07089925 0.00644874 atom 8 type 3 force = -0.03172994 -0.03012072 0.00248803 atom 9 type 3 force = -0.00906717 0.00800195 -0.00076566 atom 10 type 3 force = 0.00624371 -0.00656962 0.00060114 Total force = 0.134669 Total SCF correction = 0.000953 number of scf cycles = 4 number of bfgs steps = 3 energy old = -71.4197034055 Ry energy new = -71.4327648017 Ry CASE: energy _new < energy _old new trust radius = 0.0656212206 bohr new conv_thr = 0.0000000075 Ry ATOMIC_POSITIONS (angstrom) C 10.013817307 9.104464735 8.010590187 N 9.103003760 8.077453705 8.097138217 C 7.820497195 8.553162114 8.047110604 C 7.893942845 9.930149124 7.924251696 C 9.276149282 10.283796930 7.900552874 H 11.082990006 8.933165371 8.032355899 H 9.303897387 7.072648690 8.188256881 H 6.954764755 7.911458152 8.099164559 H 7.052571323 10.591443750 7.859985932 H 9.640966139 11.297257428 7.812193150 Writing output data file test.save Check: negative starting charge= -0.019372 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019340 negative rho (up, down): 3.527E-02 0.000E+00 total cpu time spent up to now is 5433.1 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 3.471E-02 0.000E+00 total cpu time spent up to now is 5528.2 secs total energy = -71.43680897 Ry Harris-Foulkes estimate = -71.43716169 Ry estimated scf accuracy < 0.00240524 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.25E-06, avg # of iterations = 1.0 negative rho (up, down): 3.441E-02 0.000E+00 total cpu time spent up to now is 5599.3 secs total energy = -71.43617122 Ry Harris-Foulkes estimate = -71.43683235 Ry estimated scf accuracy < 0.00151701 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 2.0 negative rho (up, down): 3.408E-02 0.000E+00 total cpu time spent up to now is 5672.8 secs total energy = -71.43633221 Ry Harris-Foulkes estimate = -71.43641992 Ry estimated scf accuracy < 0.00029567 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 negative rho (up, down): 3.418E-02 0.000E+00 total cpu time spent up to now is 5744.7 secs total energy = -71.43628793 Ry Harris-Foulkes estimate = -71.43636196 Ry estimated scf accuracy < 0.00016499 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 2.0 negative rho (up, down): 3.389E-02 0.000E+00 total cpu time spent up to now is 5819.7 secs total energy = -71.43629168 Ry Harris-Foulkes estimate = -71.43631231 Ry estimated scf accuracy < 0.00001215 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 1.0 negative rho (up, down): 3.386E-02 0.000E+00 total cpu time spent up to now is 5891.2 secs total energy = -71.43627936 Ry Harris-Foulkes estimate = -71.43629228 Ry estimated scf accuracy < 0.00000855 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 3.0 negative rho (up, down): 3.367E-02 0.000E+00 total cpu time spent up to now is 5968.0 secs total energy = -71.43626800 Ry Harris-Foulkes estimate = -71.43628272 Ry estimated scf accuracy < 0.00000618 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 1.0 negative rho (up, down): 3.356E-02 0.000E+00 total cpu time spent up to now is 6039.6 secs total energy = -71.43625759 Ry Harris-Foulkes estimate = -71.43626831 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 3.0 negative rho (up, down): 3.346E-02 0.000E+00 total cpu time spent up to now is 6112.9 secs total energy = -71.43624922 Ry Harris-Foulkes estimate = -71.43625791 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 3.0 negative rho (up, down): 3.339E-02 0.000E+00 total cpu time spent up to now is 6189.4 secs total energy = -71.43624207 Ry Harris-Foulkes estimate = -71.43624925 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.0 negative rho (up, down): 3.334E-02 0.000E+00 total cpu time spent up to now is 6263.6 secs total energy = -71.43623620 Ry Harris-Foulkes estimate = -71.43624209 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 negative rho (up, down): 3.354E-02 0.000E+00 total cpu time spent up to now is 6334.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.3142 -18.9472 -17.7023 -14.4171 -13.7841 -13.2930 -10.3545 -10.2925 -9.8612 -9.2923 -8.8997 -5.8599 -5.1133 -0.5314 -0.1263 -0.0753 0.1410 the Fermi energy is -2.7730 ev ! total energy = -71.43621033 Ry Harris-Foulkes estimate = -71.43623621 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.39556845 Ry hartree contribution = 170.46630195 Ry xc contribution = -22.61976652 Ry ewald contribution = 116.11282270 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01162783 0.02226128 -0.00209716 atom 2 type 2 force = 0.00388300 -0.04480020 0.00419313 atom 3 type 1 force = -0.00568835 0.02240533 -0.00202602 atom 4 type 1 force = 0.01794987 -0.01447429 0.00140894 atom 5 type 1 force = -0.00669915 -0.01490262 0.00127030 atom 6 type 3 force = -0.00075978 -0.00242933 0.00019663 atom 7 type 3 force = 0.00557986 0.02736069 -0.00246966 atom 8 type 3 force = -0.00123130 -0.00860475 0.00075451 atom 9 type 3 force = -0.01189142 0.01200326 -0.00115226 atom 10 type 3 force = 0.01048509 0.00118063 -0.00007841 Total force = 0.072679 Total SCF correction = 0.001173 number of scf cycles = 5 number of bfgs steps = 4 energy old = -71.4327648017 Ry energy new = -71.4362103301 Ry CASE: energy _new < energy _old new trust radius = 0.0247140222 bohr new conv_thr = 0.0000000034 Ry ATOMIC_POSITIONS (angstrom) C 10.009569949 9.114735503 8.009628702 N 9.102212362 8.064457739 8.098369148 C 7.819856926 8.561109871 8.046402103 C 7.899092330 9.927122731 7.924556862 C 9.276481096 10.278766597 7.900995217 H 11.084453186 8.931828962 8.032477003 H 9.308157125 7.075709214 8.187983155 H 6.951058175 7.905320482 8.099686700 H 7.046103269 10.597334667 7.859416774 H 9.645615582 11.298614233 7.812084336 Writing output data file test.save Check: negative starting charge= -0.019340 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019350 negative rho (up, down): 3.424E-02 0.000E+00 total cpu time spent up to now is 6425.8 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 3.401E-02 0.000E+00 total cpu time spent up to now is 6516.5 secs total energy = -71.43746483 Ry Harris-Foulkes estimate = -71.43755610 Ry estimated scf accuracy < 0.00060353 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 1.0 negative rho (up, down): 3.393E-02 0.000E+00 total cpu time spent up to now is 6587.7 secs total energy = -71.43724984 Ry Harris-Foulkes estimate = -71.43746902 Ry estimated scf accuracy < 0.00042465 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.0 negative rho (up, down): 3.376E-02 0.000E+00 total cpu time spent up to now is 6662.1 secs total energy = -71.43730169 Ry Harris-Foulkes estimate = -71.43732171 Ry estimated scf accuracy < 0.00005125 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 1.0 negative rho (up, down): 3.377E-02 0.000E+00 total cpu time spent up to now is 6733.3 secs total energy = -71.43728913 Ry Harris-Foulkes estimate = -71.43730453 Ry estimated scf accuracy < 0.00002973 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 6809.6 secs total energy = -71.43728509 Ry Harris-Foulkes estimate = -71.43729496 Ry estimated scf accuracy < 0.00000468 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 6881.4 secs total energy = -71.43727855 Ry Harris-Foulkes estimate = -71.43728532 Ry estimated scf accuracy < 0.00000332 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 negative rho (up, down): 3.355E-02 0.000E+00 total cpu time spent up to now is 6958.4 secs total energy = -71.43727320 Ry Harris-Foulkes estimate = -71.43727925 Ry estimated scf accuracy < 0.00000103 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 2.0 negative rho (up, down): 3.350E-02 0.000E+00 total cpu time spent up to now is 7031.7 secs total energy = -71.43726796 Ry Harris-Foulkes estimate = -71.43727332 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 2.0 negative rho (up, down): 3.347E-02 0.000E+00 total cpu time spent up to now is 7105.5 secs total energy = -71.43726414 Ry Harris-Foulkes estimate = -71.43726811 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 3.0 negative rho (up, down): 3.344E-02 0.000E+00 total cpu time spent up to now is 7179.3 secs total energy = -71.43726105 Ry Harris-Foulkes estimate = -71.43726416 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.0 negative rho (up, down): 3.343E-02 0.000E+00 total cpu time spent up to now is 7251.0 secs total energy = -71.43725845 Ry Harris-Foulkes estimate = -71.43726106 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.0 negative rho (up, down): 3.342E-02 0.000E+00 total cpu time spent up to now is 7328.5 secs total energy = -71.43725622 Ry Harris-Foulkes estimate = -71.43725846 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 2.0 negative rho (up, down): 3.342E-02 0.000E+00 total cpu time spent up to now is 7401.1 secs total energy = -71.43725445 Ry Harris-Foulkes estimate = -71.43725622 Ry estimated scf accuracy < 8.9E-09 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 3.0 negative rho (up, down): 3.357E-02 0.000E+00 total cpu time spent up to now is 7475.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2232 -19.0477 -17.6535 -14.4583 -13.7385 -13.2302 -10.3979 -10.1577 -9.8111 -9.3006 -8.9429 -5.8925 -5.1436 -0.5056 -0.1420 -0.0698 0.1387 the Fermi energy is -2.7637 ev ! total energy = -71.43724736 Ry Harris-Foulkes estimate = -71.43725445 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.29428970 Ry hartree contribution = 170.42140818 Ry xc contribution = -22.61365224 Ry ewald contribution = 116.04928640 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00420682 -0.01667260 0.00150490 atom 2 type 2 force = 0.00199866 0.00658619 -0.00052106 atom 3 type 1 force = -0.01120883 -0.01401931 0.00122766 atom 4 type 1 force = -0.00858604 0.00876768 -0.00083343 atom 5 type 1 force = -0.00316447 0.01232891 -0.00113330 atom 6 type 3 force = -0.00954754 0.00214544 -0.00025827 atom 7 type 3 force = 0.00825757 0.00525287 -0.00046269 atom 8 type 3 force = 0.00767973 0.00296300 -0.00021230 atom 9 type 3 force = 0.00392506 0.00022711 0.00000345 atom 10 type 3 force = 0.00643903 -0.00757929 0.00068505 Total force = 0.036855 Total SCF correction = 0.000628 number of scf cycles = 6 number of bfgs steps = 5 energy old = -71.4362103301 Ry energy new = -71.4372473623 Ry CASE: energy _new < energy _old new trust radius = 0.0147301697 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (angstrom) C 10.007555977 9.110055482 8.010026034 N 9.102006107 8.067576421 8.098124295 C 7.817592975 8.558783153 8.046616721 C 7.898234944 9.927234392 7.924544787 C 9.273686152 10.279966643 7.900861668 H 11.077871064 8.932884904 8.032339111 H 9.312324728 7.082270407 8.187398492 H 6.955435740 7.906727255 8.099589526 H 7.049066132 10.597029783 7.859462683 H 9.648826180 11.292471561 7.812636684 Writing output data file test.save Check: negative starting charge= -0.019350 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019363 negative rho (up, down): 3.369E-02 0.000E+00 total cpu time spent up to now is 7566.0 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 3.367E-02 0.000E+00 total cpu time spent up to now is 7648.9 secs total energy = -71.43780353 Ry Harris-Foulkes estimate = -71.43781608 Ry estimated scf accuracy < 0.00010881 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 1.0 negative rho (up, down): 3.365E-02 0.000E+00 total cpu time spent up to now is 7720.1 secs total energy = -71.43776726 Ry Harris-Foulkes estimate = -71.43780473 Ry estimated scf accuracy < 0.00008028 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 7795.8 secs total energy = -71.43778158 Ry Harris-Foulkes estimate = -71.43778312 Ry estimated scf accuracy < 0.00000839 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 2.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 7867.6 secs total energy = -71.43778100 Ry Harris-Foulkes estimate = -71.43778188 Ry estimated scf accuracy < 0.00000832 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 7939.1 secs total energy = -71.43778019 Ry Harris-Foulkes estimate = -71.43778103 Ry estimated scf accuracy < 0.00000848 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8010.7 secs total energy = -71.43777934 Ry Harris-Foulkes estimate = -71.43778020 Ry estimated scf accuracy < 0.00000862 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8082.4 secs total energy = -71.43777704 Ry Harris-Foulkes estimate = -71.43777946 Ry estimated scf accuracy < 0.00000631 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 8155.9 secs total energy = -71.43777737 Ry Harris-Foulkes estimate = -71.43777767 Ry estimated scf accuracy < 0.00000152 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 8227.9 secs total energy = -71.43777752 Ry Harris-Foulkes estimate = -71.43777741 Ry estimated scf accuracy < 0.00000166 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 8300.2 secs total energy = -71.43777748 Ry Harris-Foulkes estimate = -71.43777762 Ry estimated scf accuracy < 0.00000313 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 8372.2 secs total energy = -71.43777752 Ry Harris-Foulkes estimate = -71.43777749 Ry estimated scf accuracy < 0.00000336 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8444.3 secs total energy = -71.43777714 Ry Harris-Foulkes estimate = -71.43777754 Ry estimated scf accuracy < 0.00000415 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 8516.1 secs total energy = -71.43777496 Ry Harris-Foulkes estimate = -71.43777715 Ry estimated scf accuracy < 0.00000348 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 4.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8595.0 secs total energy = -71.43777575 Ry Harris-Foulkes estimate = -71.43777668 Ry estimated scf accuracy < 0.00000206 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 3.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8669.4 secs total energy = -71.43777593 Ry Harris-Foulkes estimate = -71.43777601 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.14E-10, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8742.9 secs total energy = -71.43777586 Ry Harris-Foulkes estimate = -71.43777595 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8816.1 secs total energy = -71.43777578 Ry Harris-Foulkes estimate = -71.43777587 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 8892.1 secs total energy = -71.43777574 Ry Harris-Foulkes estimate = -71.43777580 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 8964.3 secs total energy = -71.43777571 Ry Harris-Foulkes estimate = -71.43777574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 2.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 9037.8 secs total energy = -71.43777566 Ry Harris-Foulkes estimate = -71.43777572 Ry estimated scf accuracy < 4.8E-09 Ry iteration # 21 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 3.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 9115.1 secs total energy = -71.43777565 Ry Harris-Foulkes estimate = -71.43777566 Ry estimated scf accuracy < 8.0E-09 Ry iteration # 22 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 4.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 9189.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2629 -19.0439 -17.6712 -14.4793 -13.7568 -13.2683 -10.3894 -10.2108 -9.8299 -9.2851 -8.9601 -5.8929 -5.1294 -0.4984 -0.1400 -0.0683 0.1418 the Fermi energy is -2.7659 ev ! total energy = -71.43777555 Ry Harris-Foulkes estimate = -71.43777566 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.62538558 Ry hartree contribution = 170.58460073 Ry xc contribution = -22.63047438 Ry ewald contribution = 116.23348368 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00279771 -0.00168229 0.00013241 atom 2 type 2 force = -0.00184252 0.00248155 -0.00018578 atom 3 type 1 force = -0.00221171 -0.00340465 0.00033299 atom 4 type 1 force = -0.00668245 0.00443816 -0.00043465 atom 5 type 1 force = 0.00028622 -0.00034552 0.00001660 atom 6 type 3 force = -0.00268046 -0.00003800 -0.00002179 atom 7 type 3 force = 0.00820928 0.00051686 -0.00003532 atom 8 type 3 force = 0.00014429 -0.00309379 0.00028151 atom 9 type 3 force = 0.00013490 0.00250746 -0.00022268 atom 10 type 3 force = 0.00744016 -0.00137977 0.00013672 Total force = 0.015804 Total SCF correction = 0.000061 number of scf cycles = 7 number of bfgs steps = 6 energy old = -71.4372473623 Ry energy new = -71.4377755507 Ry CASE: energy _new < energy _old new trust radius = 0.0182999627 bohr new conv_thr = 0.0000000005 Ry ATOMIC_POSITIONS (angstrom) C 10.003615730 9.108545160 8.010129124 N 9.100553406 8.068894417 8.098061572 C 7.814975365 8.556976632 8.046803364 C 7.894080622 9.929893996 7.924286047 C 9.272386811 10.279162225 7.900907631 H 11.072607151 8.933153308 8.032273887 H 9.320968651 7.086619708 8.187018295 H 6.957115520 7.904155160 8.099832825 H 7.049881090 10.599392357 7.859256839 H 9.656415654 11.288207037 7.813030415 Writing output data file test.save Check: negative starting charge= -0.019363 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019358 negative rho (up, down): 3.371E-02 0.000E+00 total cpu time spent up to now is 9280.6 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 3.369E-02 0.000E+00 total cpu time spent up to now is 9362.6 secs total energy = -71.43810680 Ry Harris-Foulkes estimate = -71.43811611 Ry estimated scf accuracy < 0.00008323 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 1.0 negative rho (up, down): 3.368E-02 0.000E+00 total cpu time spent up to now is 9433.9 secs total energy = -71.43808692 Ry Harris-Foulkes estimate = -71.43810811 Ry estimated scf accuracy < 0.00005843 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.0 negative rho (up, down): 3.366E-02 0.000E+00 total cpu time spent up to now is 9509.2 secs total energy = -71.43809448 Ry Harris-Foulkes estimate = -71.43809742 Ry estimated scf accuracy < 0.00001275 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 2.0 negative rho (up, down): 3.366E-02 0.000E+00 total cpu time spent up to now is 9580.9 secs total energy = -71.43809413 Ry Harris-Foulkes estimate = -71.43809528 Ry estimated scf accuracy < 0.00000750 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 2.0 negative rho (up, down): 3.365E-02 0.000E+00 total cpu time spent up to now is 9654.4 secs total energy = -71.43809436 Ry Harris-Foulkes estimate = -71.43809501 Ry estimated scf accuracy < 0.00000064 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 3.0 negative rho (up, down): 3.365E-02 0.000E+00 total cpu time spent up to now is 9726.8 secs total energy = -71.43809393 Ry Harris-Foulkes estimate = -71.43809441 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 9800.5 secs total energy = -71.43809363 Ry Harris-Foulkes estimate = -71.43809399 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 9872.3 secs total energy = -71.43809335 Ry Harris-Foulkes estimate = -71.43809363 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.83E-11, avg # of iterations = 2.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 9947.2 secs total energy = -71.43809305 Ry Harris-Foulkes estimate = -71.43809335 Ry estimated scf accuracy < 6.8E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 1.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 10019.3 secs total energy = -71.43809285 Ry Harris-Foulkes estimate = -71.43809305 Ry estimated scf accuracy < 4.9E-09 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 10097.0 secs total energy = -71.43809268 Ry Harris-Foulkes estimate = -71.43809285 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 10168.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2816 -19.0355 -17.6792 -14.4825 -13.7747 -13.2795 -10.3849 -10.2295 -9.8384 -9.2904 -8.9580 -5.8884 -5.1252 -0.4972 -0.1342 -0.0682 0.1430 the Fermi energy is -2.7672 ev ! total energy = -71.43809159 Ry Harris-Foulkes estimate = -71.43809268 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -335.69483194 Ry hartree contribution = 170.61744762 Ry xc contribution = -22.63536057 Ry ewald contribution = 116.27465330 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00180973 0.00192758 -0.00017945 atom 2 type 2 force = -0.00327418 0.00044668 -0.00001762 atom 3 type 1 force = 0.00085178 0.00510315 -0.00040992 atom 4 type 1 force = 0.00146951 -0.00532563 0.00049089 atom 5 type 1 force = -0.00205481 0.00041715 -0.00006947 atom 6 type 3 force = -0.00050555 -0.00062843 0.00004173 atom 7 type 3 force = 0.00643706 -0.00134705 0.00012503 atom 8 type 3 force = -0.00313464 -0.00523989 0.00045672 atom 9 type 3 force = -0.00428057 0.00538500 -0.00050825 atom 10 type 3 force = 0.00630113 -0.00073857 0.00007033 Total force = 0.015789 Total SCF correction = 0.000140 number of scf cycles = 8 number of bfgs steps = 7 energy old = -71.4377755507 Ry energy new = -71.4380915891 Ry CASE: energy _new < energy _old new trust radius = 0.0380714890 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (angstrom) C 9.997985295 9.106069160 8.010302937 N 9.096363363 8.070354355 8.098051764 C 7.809164287 8.557042485 8.046861121 C 7.888980235 9.930621523 7.924202230 C 9.268349596 10.281448106 7.900633951 H 11.063283752 8.933224255 8.032185646 H 9.340334883 7.092151856 8.186540349 H 6.957508058 7.895771893 8.100595784 H 7.046890283 10.608154340 7.858454347 H 9.673740248 11.280162028 7.813771871 Writing output data file test.save Check: negative starting charge= -0.019358 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019348 negative rho (up, down): 3.381E-02 0.000E+00 total cpu time spent up to now is 10259.7 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 3.376E-02 0.000E+00 total cpu time spent up to now is 10344.9 secs total energy = -71.43845357 Ry Harris-Foulkes estimate = -71.43846873 Ry estimated scf accuracy < 0.00017904 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.89E-07, avg # of iterations = 1.0 negative rho (up, down): 3.373E-02 0.000E+00 total cpu time spent up to now is 10416.0 secs total energy = -71.43842797 Ry Harris-Foulkes estimate = -71.43845510 Ry estimated scf accuracy < 0.00012642 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.0 negative rho (up, down): 3.369E-02 0.000E+00 total cpu time spent up to now is 10490.2 secs total energy = -71.43844073 Ry Harris-Foulkes estimate = -71.43844744 Ry estimated scf accuracy < 0.00003045 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 negative rho (up, down): 3.371E-02 0.000E+00 total cpu time spent up to now is 10561.7 secs total energy = -71.43844283 Ry Harris-Foulkes estimate = -71.43844204 Ry estimated scf accuracy < 0.00001976 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 2.0 negative rho (up, down): 3.368E-02 0.000E+00 total cpu time spent up to now is 10633.5 secs total energy = -71.43844278 Ry Harris-Foulkes estimate = -71.43844430 Ry estimated scf accuracy < 0.00000139 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 3.0 negative rho (up, down): 3.366E-02 0.000E+00 total cpu time spent up to now is 10708.0 secs total energy = -71.43844102 Ry Harris-Foulkes estimate = -71.43844300 Ry estimated scf accuracy < 0.00000106 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 1.0 negative rho (up, down): 3.365E-02 0.000E+00 total cpu time spent up to now is 10779.7 secs total energy = -71.43844004 Ry Harris-Foulkes estimate = -71.43844107 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.0 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 10856.9 secs total energy = -71.43843900 Ry Harris-Foulkes estimate = -71.43844014 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 10930.9 secs total energy = -71.43843811 Ry Harris-Foulkes estimate = -71.43843903 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 3.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11007.0 secs total energy = -71.43843741 Ry Harris-Foulkes estimate = -71.43843812 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 11079.8 secs total energy = -71.43843681 Ry Harris-Foulkes estimate = -71.43843741 Ry estimated scf accuracy < 7.6E-09 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 3.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 11157.6 secs total energy = -71.43843631 Ry Harris-Foulkes estimate = -71.43843682 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 11229.6 secs total energy = -71.43843600 Ry Harris-Foulkes estimate = -71.43843631 Ry estimated scf accuracy < 3.5E-09 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 11305.5 secs total energy = -71.43843569 Ry Harris-Foulkes estimate = -71.43843600 Ry estimated scf accuracy < 3.6E-10 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.37E-12, avg # of iterations = 3.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11379.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2918 -19.0215 -17.6853 -14.4688 -13.7875 -13.2873 -10.3675 -10.2385 -9.8436 -9.2770 -8.9791 -5.8851 -5.1208 -0.5014 -0.1310 -0.0690 0.1435 the Fermi energy is -2.7680 ev ! total energy = -71.43843423 Ry Harris-Foulkes estimate = -71.43843569 Ry estimated scf accuracy < 4.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -335.63665668 Ry hartree contribution = 170.58648236 Ry xc contribution = -22.63316216 Ry ewald contribution = 116.24490225 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00819303 0.01152758 -0.00106422 atom 2 type 2 force = 0.00007940 -0.00349895 0.00035652 atom 3 type 1 force = 0.00257403 0.00238402 -0.00016869 atom 4 type 1 force = 0.00074771 0.00030532 -0.00001125 atom 5 type 1 force = 0.00119637 -0.00934608 0.00081215 atom 6 type 3 force = 0.00498832 -0.00195502 0.00019045 atom 7 type 3 force = 0.00071127 -0.00019712 -0.00000520 atom 8 type 3 force = -0.00385783 -0.00341049 0.00029744 atom 9 type 3 force = -0.00166710 0.00131995 -0.00013460 atom 10 type 3 force = 0.00342087 0.00287079 -0.00027260 Total force = 0.019910 Total SCF correction = 0.000224 number of scf cycles = 9 number of bfgs steps = 8 energy old = -71.4380915891 Ry energy new = -71.4384342344 Ry CASE: energy _new < energy _old new trust radius = 0.0139922173 bohr new conv_thr = 0.0000000003 Ry ATOMIC_POSITIONS (angstrom) C 9.993625491 9.108981522 8.010019347 N 9.095745174 8.069735722 8.098175147 C 7.806856877 8.556142818 8.046974981 C 7.886952942 9.932537823 7.924028660 C 9.267591011 10.280034326 7.900725625 H 11.062520018 8.932443158 8.032234455 H 9.347049814 7.093065763 8.186451667 H 6.956142624 7.891789173 8.100956225 H 7.045120004 10.611577851 7.858133294 H 9.680996044 11.278691844 7.813900599 Writing output data file test.save Check: negative starting charge= -0.019348 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019344 negative rho (up, down): 3.364E-02 0.000E+00 total cpu time spent up to now is 11470.5 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 11551.4 secs total energy = -71.43855687 Ry Harris-Foulkes estimate = -71.43856462 Ry estimated scf accuracy < 0.00006702 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.0 negative rho (up, down): 3.363E-02 0.000E+00 total cpu time spent up to now is 11622.7 secs total energy = -71.43853983 Ry Harris-Foulkes estimate = -71.43855817 Ry estimated scf accuracy < 0.00004682 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 3.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11697.8 secs total energy = -71.43854710 Ry Harris-Foulkes estimate = -71.43854885 Ry estimated scf accuracy < 0.00000960 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11769.2 secs total energy = -71.43854573 Ry Harris-Foulkes estimate = -71.43854743 Ry estimated scf accuracy < 0.00000654 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11844.0 secs total energy = -71.43854651 Ry Harris-Foulkes estimate = -71.43854715 Ry estimated scf accuracy < 0.00000101 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 negative rho (up, down): 3.362E-02 0.000E+00 total cpu time spent up to now is 11916.9 secs total energy = -71.43854645 Ry Harris-Foulkes estimate = -71.43854664 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 11991.6 secs total energy = -71.43854621 Ry Harris-Foulkes estimate = -71.43854651 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 2.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 12067.2 secs total energy = -71.43854601 Ry Harris-Foulkes estimate = -71.43854624 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 12139.2 secs total energy = -71.43854588 Ry Harris-Foulkes estimate = -71.43854601 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.51E-11, avg # of iterations = 3.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 12217.0 secs total energy = -71.43854573 Ry Harris-Foulkes estimate = -71.43854589 Ry estimated scf accuracy < 8.7E-09 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 1.0 negative rho (up, down): 3.361E-02 0.000E+00 total cpu time spent up to now is 12289.0 secs total energy = -71.43854560 Ry Harris-Foulkes estimate = -71.43854573 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12366.3 secs total energy = -71.43854553 Ry Harris-Foulkes estimate = -71.43854560 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.36E-12, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12440.4 secs total energy = -71.43854541 Ry Harris-Foulkes estimate = -71.43854553 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12516.1 secs total energy = -71.43854536 Ry Harris-Foulkes estimate = -71.43854541 Ry estimated scf accuracy < 6.6E-10 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.76E-12, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12590.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2829 -19.0260 -17.6789 -14.4620 -13.7867 -13.2700 -10.3690 -10.2112 -9.8396 -9.2775 -8.9854 -5.8865 -5.1249 -0.5036 -0.1292 -0.0691 0.1431 the Fermi energy is -2.7673 ev ! total energy = -71.43854515 Ry Harris-Foulkes estimate = -71.43854536 Ry estimated scf accuracy < 3.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -335.54255098 Ry hartree contribution = 170.53963837 Ry xc contribution = -22.62747186 Ry ewald contribution = 116.19183932 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00267672 0.00207739 -0.00015283 atom 2 type 2 force = -0.00137757 -0.00142348 0.00014854 atom 3 type 1 force = 0.00319621 0.00416007 -0.00032620 atom 4 type 1 force = 0.00005232 -0.00416165 0.00038228 atom 5 type 1 force = -0.00063468 0.00111524 -0.00012570 atom 6 type 3 force = -0.00022743 -0.00022624 0.00000354 atom 7 type 3 force = -0.00061160 0.00018581 -0.00004467 atom 8 type 3 force = -0.00298702 -0.00195709 0.00017733 atom 9 type 3 force = -0.00091401 0.00049517 -0.00005568 atom 10 type 3 force = 0.00082706 -0.00026522 -0.00000660 Total force = 0.008795 Total SCF correction = 0.000064 number of scf cycles = 10 number of bfgs steps = 9 energy old = -71.4384342344 Ry energy new = -71.4385451538 Ry CASE: energy _new < energy _old new trust radius = 0.0033366309 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (angstrom) C 9.994894208 9.110180112 8.009929558 N 9.095490420 8.069003925 8.098255963 C 7.807970180 8.557029454 8.046916638 C 7.886190124 9.931820015 7.924093820 C 9.267708777 10.280563196 7.900666352 H 11.062898449 8.932239317 8.032246347 H 9.346566020 7.092747916 8.186463792 H 6.954601087 7.890931839 8.101035147 H 7.044855717 10.611549095 7.858130611 H 9.681425018 11.278935132 7.813861770 Writing output data file test.save Check: negative starting charge= -0.019344 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019343 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12680.7 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12794.8 secs total energy = -71.43856596 Ry Harris-Foulkes estimate = -71.43856720 Ry estimated scf accuracy < 0.00000969 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12865.9 secs total energy = -71.43856216 Ry Harris-Foulkes estimate = -71.43856604 Ry estimated scf accuracy < 0.00000714 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 12942.1 secs total energy = -71.43856372 Ry Harris-Foulkes estimate = -71.43856392 Ry estimated scf accuracy < 0.00000114 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13013.4 secs total energy = -71.43856363 Ry Harris-Foulkes estimate = -71.43856374 Ry estimated scf accuracy < 0.00000105 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13084.9 secs total energy = -71.43856303 Ry Harris-Foulkes estimate = -71.43856364 Ry estimated scf accuracy < 0.00000112 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13162.1 secs total energy = -71.43856330 Ry Harris-Foulkes estimate = -71.43856349 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13233.7 secs total energy = -71.43856323 Ry Harris-Foulkes estimate = -71.43856332 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13309.6 secs total energy = -71.43856325 Ry Harris-Foulkes estimate = -71.43856327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13381.9 secs total energy = -71.43856321 Ry Harris-Foulkes estimate = -71.43856325 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13457.0 secs total energy = -71.43856315 Ry Harris-Foulkes estimate = -71.43856321 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.72E-12, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13533.0 secs total energy = -71.43856315 Ry Harris-Foulkes estimate = -71.43856315 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.42E-12, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13606.1 secs total energy = -71.43856312 Ry Harris-Foulkes estimate = -71.43856315 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.94E-12, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13678.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2732 -19.0267 -17.6758 -14.4610 -13.7866 -13.2622 -10.3736 -10.1994 -9.8340 -9.2848 -8.9821 -5.8847 -5.1292 -0.5028 -0.1298 -0.0689 0.1430 the Fermi energy is -2.7662 ev ! total energy = -71.43856306 Ry Harris-Foulkes estimate = -71.43856312 Ry estimated scf accuracy < 8.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -335.47132643 Ry hartree contribution = 170.50444388 Ry xc contribution = -22.62503180 Ry ewald contribution = 116.15335130 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00059862 -0.00010065 0.00001891 atom 2 type 2 force = 0.00126531 0.00210730 -0.00016056 atom 3 type 1 force = -0.00169516 -0.00108611 0.00011207 atom 4 type 1 force = 0.00198217 -0.00128268 0.00013556 atom 5 type 1 force = -0.00096130 0.00011069 -0.00003154 atom 6 type 3 force = 0.00061515 -0.00009674 -0.00000122 atom 7 type 3 force = -0.00052182 -0.00050464 0.00001971 atom 8 type 3 force = 0.00023694 0.00060316 -0.00002954 atom 9 type 3 force = -0.00098680 0.00022469 -0.00003049 atom 10 type 3 force = 0.00066412 0.00002498 -0.00003291 Total force = 0.004454 Total SCF correction = 0.000054 number of scf cycles = 11 number of bfgs steps = 10 energy old = -71.4385451538 Ry energy new = -71.4385630604 Ry CASE: energy _new < energy _old new trust radius = 0.0019041679 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) C 9.995123289 9.110392675 8.009919859 N 9.096071214 8.069590587 8.098214705 C 7.807614938 8.556759547 8.046949418 C 7.886917516 9.931126309 7.924164641 C 9.267457499 10.280658295 7.900648631 H 11.063416063 8.932172665 8.032248751 H 9.345748492 7.092431806 8.186477782 H 6.954419788 7.891251481 8.101017078 H 7.044490895 10.611394589 7.858139736 H 9.681340305 11.279222046 7.813819399 Writing output data file test.save Check: negative starting charge= -0.019343 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.019346 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13769.1 secs per-process dynamical memory: 424.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13884.9 secs total energy = -71.43856955 Ry Harris-Foulkes estimate = -71.43856981 Ry estimated scf accuracy < 0.00000175 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 13956.0 secs total energy = -71.43856911 Ry Harris-Foulkes estimate = -71.43856957 Ry estimated scf accuracy < 0.00000119 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14030.5 secs total energy = -71.43856919 Ry Harris-Foulkes estimate = -71.43856931 Ry estimated scf accuracy < 0.00000023 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14103.3 secs total energy = -71.43856921 Ry Harris-Foulkes estimate = -71.43856923 Ry estimated scf accuracy < 0.00000017 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14179.5 secs total energy = -71.43856917 Ry Harris-Foulkes estimate = -71.43856924 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14250.8 secs total energy = -71.43856908 Ry Harris-Foulkes estimate = -71.43856917 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14327.2 secs total energy = -71.43856907 Ry Harris-Foulkes estimate = -71.43856908 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.72E-12, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14400.5 secs total energy = -71.43856901 Ry Harris-Foulkes estimate = -71.43856907 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.98E-12, avg # of iterations = 2.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14474.0 secs total energy = -71.43856899 Ry Harris-Foulkes estimate = -71.43856901 Ry estimated scf accuracy < 6.3E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 3.0 negative rho (up, down): 3.360E-02 0.000E+00 total cpu time spent up to now is 14546.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (149781 PWs) bands (ev): -24.2727 -19.0263 -17.6773 -14.4565 -13.7835 -13.2645 -10.3673 -10.2027 -9.8343 -9.2799 -8.9864 -5.8851 -5.1295 -0.5035 -0.1302 -0.0690 0.1428 the Fermi energy is -2.7663 ev ! total energy = -71.43856899 Ry Harris-Foulkes estimate = -71.43856899 Ry estimated scf accuracy < 6.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -335.48247051 Ry hartree contribution = 170.51029273 Ry xc contribution = -22.62463113 Ry ewald contribution = 116.15823992 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00006742 0.00003053 0.00000614 atom 2 type 2 force = 0.00014662 0.00017930 0.00000733 atom 3 type 1 force = 0.00013208 -0.00084345 0.00010133 atom 4 type 1 force = -0.00071839 0.00059784 -0.00005189 atom 5 type 1 force = 0.00015898 0.00035648 -0.00004396 atom 6 type 3 force = 0.00018210 0.00004637 -0.00001633 atom 7 type 3 force = -0.00032999 0.00042645 -0.00006006 atom 8 type 3 force = -0.00014490 0.00012801 0.00000975 atom 9 type 3 force = 0.00021244 -0.00066633 0.00005649 atom 10 type 3 force = 0.00042847 -0.00025520 -0.00000881 Total force = 0.001714 Total SCF correction = 0.000060 bfgs converged in 12 scf cycles and 11 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -71.4385689867 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) C 9.995123289 9.110392675 8.009919859 N 9.096071214 8.069590587 8.098214705 C 7.807614938 8.556759547 8.046949418 C 7.886917516 9.931126309 7.924164641 C 9.267457499 10.280658295 7.900648631 H 11.063416063 8.932172665 8.032248751 H 9.345748492 7.092431806 8.186477782 H 6.954419788 7.891251481 8.101017078 H 7.044490895 10.611394589 7.858139736 H 9.681340305 11.279222046 7.813819399 End final coordinates Writing output data file test.save init_run : 54.12s CPU 59.37s WALL ( 1 calls) electrons : 13047.76s CPU 13494.36s WALL ( 12 calls) update_pot : 154.75s CPU 169.71s WALL ( 11 calls) forces : 586.36s CPU 606.27s WALL ( 12 calls) Called by init_run: wfcinit : 9.29s CPU 9.46s WALL ( 1 calls) potinit : 11.38s CPU 13.57s WALL ( 1 calls) Called by electrons: c_bands : 2944.12s CPU 3014.22s WALL ( 180 calls) sum_band : 4108.55s CPU 4230.03s WALL ( 180 calls) v_of_rho : 1638.32s CPU 1783.57s WALL ( 190 calls) newd : 4060.97s CPU 4167.49s WALL ( 190 calls) mix_rho : 426.63s CPU 436.19s WALL ( 180 calls) Called by c_bands: init_us_2 : 35.47s CPU 36.58s WALL ( 361 calls) cegterg : 2880.69s CPU 2949.79s WALL ( 180 calls) Called by *egterg: h_psi : 2273.71s CPU 2320.41s WALL ( 652 calls) s_psi : 177.58s CPU 180.48s WALL ( 652 calls) g_psi : 4.86s CPU 4.90s WALL ( 471 calls) cdiaghg : 0.44s CPU 0.87s WALL ( 638 calls) Called by h_psi: add_vuspsi : 190.17s CPU 194.53s WALL ( 652 calls) General routines calbec : 227.33s CPU 229.66s WALL ( 844 calls) fft : 1938.57s CPU 2088.89s WALL ( 3035 calls) ffts : 61.47s CPU 62.97s WALL ( 370 calls) fftw : 1506.48s CPU 1537.96s WALL ( 18660 calls) interpolate : 326.29s CPU 353.77s WALL ( 370 calls) davcio : 0.00s CPU 0.27s WALL ( 12 calls) Parallel routines fft_scatter : 1978.75s CPU 2092.65s WALL ( 22065 calls) PWSCF : 3h54m CPU 4h 3m WALL This run was terminated on: 11: 8:23 9Mar2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=