Program PWSCF v.5.0.1 starts on 2Jun2013 at 22: 9:45 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.php Parallel version (MPI), running on 12 processors K-points division: npool = 12 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 Reading input from scf.relax.in file Li.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 571 571 151 26693 26693 3691 bravais-lattice index = 4 lattice parameter (alat) = 5.8501 a.u. unit-cell volume = 425.7086 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-14 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 900 celldm(1)= 5.850134 celldm(2)= 0.000000 celldm(3)= 2.455186 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.455186 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.407301 ) PseudoPot. # 1 for Li read from file: ./Li.pbe-mt_fhi.UPF MD5 check sum: b65a6db51c5b36e0de52eaff8082552c Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 433 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 2 for O read from file: ./O.pbe-mt_fhi.UPF MD5 check sum: 2ddb684ddb3c5d7407f47e9cdd68296a Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Li 1.00 6.94100 Li( 1.00) O 6.00 15.99900 O( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Li tau( 2) = ( -0.0000000 0.5773503 1.2275931 ) 3 Li tau( 3) = ( 0.5000000 0.2886751 0.6137863 ) 4 Li tau( 4) = ( 0.5000000 0.2886751 1.8413999 ) 5 O tau( 5) = ( 0.0000000 0.0000000 0.9734463 ) 6 O tau( 6) = ( 0.0000000 0.0000000 1.4817398 ) 7 O tau( 7) = ( -0.0000000 0.5773503 0.2541485 ) 8 O tau( 8) = ( -0.0000000 0.5773503 2.2010377 ) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0020 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 26693 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 3371, 18) NL pseudopotentials 4.53 Mb ( 3371, 88) Each V/rho on FFT grid 0.99 Mb ( 64800) Each G-vector array 0.20 Mb ( 26693) G-vector shells 0.20 Mb ( 26693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.70 Mb ( 3371, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 88, 18) Arrays for rho mixing 7.91 Mb ( 64800, 8) Initial potential from superposition of free atoms starting charge 27.98395, renormalised to 28.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 21.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 26.4 secs total energy = -130.83764304 Ry Harris-Foulkes estimate = -131.11307312 Ry estimated scf accuracy < 0.50659450 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.2 secs total energy = -130.93672538 Ry Harris-Foulkes estimate = -131.03505216 Ry estimated scf accuracy < 0.18001566 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.0 secs total energy = -130.97872117 Ry Harris-Foulkes estimate = -130.98096043 Ry estimated scf accuracy < 0.00743811 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 2.1 total cpu time spent up to now is 43.6 secs total energy = -130.97984675 Ry Harris-Foulkes estimate = -130.98000317 Ry estimated scf accuracy < 0.00041230 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.6 total cpu time spent up to now is 49.2 secs total energy = -130.97993608 Ry Harris-Foulkes estimate = -130.97992861 Ry estimated scf accuracy < 0.00000804 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 55.1 secs total energy = -130.97993810 Ry Harris-Foulkes estimate = -130.97993807 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs total energy = -130.97993817 Ry Harris-Foulkes estimate = -130.97993817 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 66.4 secs total energy = -130.97993817 Ry Harris-Foulkes estimate = -130.97993817 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-13, avg # of iterations = 2.6 total cpu time spent up to now is 72.4 secs total energy = -130.97993817 Ry Harris-Foulkes estimate = -130.97993817 Ry estimated scf accuracy < 5.2E-12 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 76.8 secs total energy = -130.97993817 Ry Harris-Foulkes estimate = -130.97993817 Ry estimated scf accuracy < 3.2E-13 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 81.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 4.9650 ev ! total energy = -130.97993817 Ry Harris-Foulkes estimate = -130.97993817 Ry estimated scf accuracy < 5.9E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -52.15276140 Ry hartree contribution = 42.05098531 Ry xc contribution = -30.65057765 Ry ewald contribution = -90.22758444 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.02261021 atom 6 type 2 force = -0.00000000 0.00000000 -0.02261021 atom 7 type 2 force = -0.00000000 0.00000000 -0.02261021 atom 8 type 2 force = 0.00000000 -0.00000000 0.02261021 Total force = 0.045220 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -140.70 -0.00092102 -0.00000000 0.00000000 -135.49 -0.00 0.00 -0.00000000 -0.00092102 0.00000000 -0.00 -135.49 0.00 0.00000000 -0.00000000 -0.00102735 0.00 -0.00 -151.13 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -130.9799381703 Ry new trust radius = 0.1059850109 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 395.89403 a.u.^3 ( 58.66544 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.976974618 -0.000000000 -0.000000000 -0.488487309 0.846084838 -0.000000000 0.000000000 0.000000000 2.392127783 ATOMIC_POSITIONS (crystal) Li -0.000000000 -0.000000000 0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 0.000000000 0.398059924 O -0.000000000 0.000000000 0.601940076 O 0.333333330 0.666666670 0.101940771 O 0.333333330 0.666666670 0.898059229 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 25.89254, renormalised to 28.00000 total cpu time spent up to now is 92.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.2 total cpu time spent up to now is 103.7 secs total energy = -130.30533033 Ry Harris-Foulkes estimate = -134.40937575 Ry estimated scf accuracy < 0.53683692 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 110.6 secs total energy = -130.92625138 Ry Harris-Foulkes estimate = -131.51283793 Ry estimated scf accuracy < 1.67193972 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 116.2 secs total energy = -131.00288780 Ry Harris-Foulkes estimate = -131.06136072 Ry estimated scf accuracy < 0.20616625 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 120.6 secs total energy = -130.98777658 Ry Harris-Foulkes estimate = -131.01250798 Ry estimated scf accuracy < 0.05744569 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 126.0 secs total energy = -130.99619846 Ry Harris-Foulkes estimate = -130.99709372 Ry estimated scf accuracy < 0.00129577 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 2.8 total cpu time spent up to now is 132.6 secs total energy = -130.99668043 Ry Harris-Foulkes estimate = -130.99687690 Ry estimated scf accuracy < 0.00054184 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.8 total cpu time spent up to now is 137.1 secs total energy = -130.99667419 Ry Harris-Foulkes estimate = -130.99672174 Ry estimated scf accuracy < 0.00007462 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.0 secs total energy = -130.99669896 Ry Harris-Foulkes estimate = -130.99670421 Ry estimated scf accuracy < 0.00001198 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 148.1 secs total energy = -130.99670013 Ry Harris-Foulkes estimate = -130.99670045 Ry estimated scf accuracy < 0.00000048 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.2 secs total energy = -130.99670028 Ry Harris-Foulkes estimate = -130.99670035 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 159.9 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 1.8 total cpu time spent up to now is 164.6 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-13, avg # of iterations = 2.0 total cpu time spent up to now is 170.6 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 2.4E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 175.3 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 7.2E-13 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 179.8 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 2.7E-14 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 184.2 secs total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 1.5E-14 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 188.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.7028 ev ! total energy = -130.99670031 Ry Harris-Foulkes estimate = -130.99670031 Ry estimated scf accuracy < 4.4E-16 Ry The total energy is the sum of the following terms: one-electron contribution = -49.63078874 Ry hartree contribution = 41.37825842 Ry xc contribution = -30.86982065 Ry ewald contribution = -91.87434933 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.01640040 atom 6 type 2 force = -0.00000000 -0.00000000 0.01640040 atom 7 type 2 force = -0.00000000 0.00000000 0.01640040 atom 8 type 2 force = -0.00000000 -0.00000000 -0.01640040 Total force = 0.032801 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -16.75 -0.00022947 0.00000000 0.00000000 -33.76 0.00 0.00 0.00000000 -0.00022947 -0.00000000 0.00 -33.76 -0.00 0.00000000 -0.00000000 0.00011728 0.00 -0.00 17.25 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -130.9799381703 Ry enthalpy new = -130.9967003063 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0303935458 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 390.28940 a.u.^3 ( 57.83492 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969512791 -0.000000000 0.000000000 -0.484756395 0.839622706 -0.000000000 0.000000000 0.000000000 2.394702984 ATOMIC_POSITIONS (crystal) Li -0.000000000 -0.000000000 0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.397003588 O -0.000000000 -0.000000000 0.602996412 O 0.333333330 0.666666670 0.102997107 O 0.333333330 0.666666670 0.897002893 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.59815, renormalised to 28.00000 total cpu time spent up to now is 199.4 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 209.7 secs total energy = -130.97456488 Ry Harris-Foulkes estimate = -131.60697308 Ry estimated scf accuracy < 0.01577367 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 3.0 total cpu time spent up to now is 217.4 secs total energy = -130.99705555 Ry Harris-Foulkes estimate = -131.01623973 Ry estimated scf accuracy < 0.05665687 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 2.0 total cpu time spent up to now is 222.9 secs total energy = -130.99832022 Ry Harris-Foulkes estimate = -131.00095159 Ry estimated scf accuracy < 0.00926809 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 227.3 secs total energy = -130.99717268 Ry Harris-Foulkes estimate = -130.99873284 Ry estimated scf accuracy < 0.00260180 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 233.1 secs total energy = -130.99801671 Ry Harris-Foulkes estimate = -130.99804198 Ry estimated scf accuracy < 0.00019994 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 237.5 secs total energy = -130.99797220 Ry Harris-Foulkes estimate = -130.99801899 Ry estimated scf accuracy < 0.00013263 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 1.9 total cpu time spent up to now is 242.1 secs total energy = -130.99797245 Ry Harris-Foulkes estimate = -130.99798297 Ry estimated scf accuracy < 0.00001848 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 247.9 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797778 Ry estimated scf accuracy < 0.00000112 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 252.3 secs total energy = -130.99797737 Ry Harris-Foulkes estimate = -130.99797745 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 1.9 total cpu time spent up to now is 257.0 secs total energy = -130.99797739 Ry Harris-Foulkes estimate = -130.99797739 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 261.3 secs total energy = -130.99797739 Ry Harris-Foulkes estimate = -130.99797739 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 265.7 secs total energy = -130.99797737 Ry Harris-Foulkes estimate = -130.99797739 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 270.7 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 5.4E-09 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.9 total cpu time spent up to now is 275.4 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 9.0E-10 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 1.1 total cpu time spent up to now is 279.8 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 3.5E-10 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 1.2 total cpu time spent up to now is 284.2 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 8.6E-11 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-13, avg # of iterations = 2.0 total cpu time spent up to now is 289.6 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 294.1 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 3.9E-13 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 298.4 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 1.6E-14 Ry iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 302.8 secs total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 1.3E-14 Ry iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 307.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9662 ev ! total energy = -130.99797738 Ry Harris-Foulkes estimate = -130.99797738 Ry estimated scf accuracy < 2.2E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.96187987 Ry hartree contribution = 40.65074068 Ry xc contribution = -30.87435898 Ry ewald contribution = -92.81247921 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00238390 atom 6 type 2 force = 0.00000000 -0.00000000 0.00238390 atom 7 type 2 force = 0.00000000 -0.00000000 0.00238390 atom 8 type 2 force = 0.00000000 0.00000000 -0.00238390 Total force = 0.004768 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -2.26 -0.00000548 -0.00000000 0.00000000 -0.81 -0.00 0.00 -0.00000000 -0.00000548 -0.00000000 -0.00 -0.81 -0.00 -0.00000000 0.00000000 -0.00003520 -0.00 0.00 -5.18 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -130.9967003063 Ry enthalpy new = -130.9979773777 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0039504552 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.58214 a.u.^3 ( 57.73012 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969118536 -0.000000000 -0.000000000 -0.484559268 0.839281271 0.000000000 0.000000000 0.000000000 2.392308702 ATOMIC_POSITIONS (crystal) Li -0.000000000 -0.000000000 0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.396815025 O -0.000000000 -0.000000000 0.603184975 O 0.333333330 0.666666670 0.103185670 O 0.333333330 0.666666670 0.896814330 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.94920, renormalised to 28.00000 total cpu time spent up to now is 318.1 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.6 total cpu time spent up to now is 324.3 secs total energy = -130.99764795 Ry Harris-Foulkes estimate = -131.07422070 Ry estimated scf accuracy < 0.00024588 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 3.0 total cpu time spent up to now is 331.7 secs total energy = -130.99799418 Ry Harris-Foulkes estimate = -130.99828444 Ry estimated scf accuracy < 0.00085147 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 337.4 secs total energy = -130.99800105 Ry Harris-Foulkes estimate = -130.99805261 Ry estimated scf accuracy < 0.00014003 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 1.8 total cpu time spent up to now is 341.9 secs total energy = -130.99800165 Ry Harris-Foulkes estimate = -130.99801245 Ry estimated scf accuracy < 0.00001782 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 347.6 secs total energy = -130.99800778 Ry Harris-Foulkes estimate = -130.99800806 Ry estimated scf accuracy < 0.00000166 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 352.0 secs total energy = -130.99800733 Ry Harris-Foulkes estimate = -130.99800781 Ry estimated scf accuracy < 0.00000095 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 357.8 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 362.8 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 367.2 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 6.8E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 2.0 total cpu time spent up to now is 372.1 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 5.0E-11 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 2.1 total cpu time spent up to now is 378.1 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 6.7E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 382.5 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 386.9 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 2.3E-14 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 391.3 secs total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 1.3E-14 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 395.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9895 ev ! total energy = -130.99800752 Ry Harris-Foulkes estimate = -130.99800752 Ry estimated scf accuracy < 1.3E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.77480685 Ry hartree contribution = 40.57236756 Ry xc contribution = -30.87575511 Ry ewald contribution = -92.91981312 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 = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00123868 atom 6 type 2 force = 0.00000000 -0.00000000 0.00123868 atom 7 type 2 force = 0.00000000 -0.00000000 0.00123868 atom 8 type 2 force = -0.00000000 -0.00000000 -0.00123868 Total force = 0.002477 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.24 0.00000993 0.00000000 -0.00000000 1.46 0.00 -0.00 0.00000000 0.00000993 0.00000000 0.00 1.46 0.00 -0.00000000 0.00000000 -0.00002484 -0.00 0.00 -3.65 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -130.9979773777 Ry enthalpy new = -130.9980075182 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0060447687 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.14176 a.u.^3 ( 57.66486 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969313067 -0.000000000 -0.000000000 -0.484656534 0.839449741 0.000000000 0.000000000 -0.000000000 2.388645445 ATOMIC_POSITIONS (crystal) Li -0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.396568698 O -0.000000000 -0.000000000 0.603431302 O 0.333333330 0.666666670 0.103431997 O 0.333333330 0.666666670 0.896568003 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.96833, renormalised to 28.00000 total cpu time spent up to now is 406.6 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 413.7 secs total energy = -130.99790002 Ry Harris-Foulkes estimate = -131.04537266 Ry estimated scf accuracy < 0.00009135 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 420.8 secs total energy = -130.99802261 Ry Harris-Foulkes estimate = -130.99812416 Ry estimated scf accuracy < 0.00029830 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 426.4 secs total energy = -130.99802148 Ry Harris-Foulkes estimate = -130.99804300 Ry estimated scf accuracy < 0.00004938 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 431.6 secs total energy = -130.99802650 Ry Harris-Foulkes estimate = -130.99802772 Ry estimated scf accuracy < 0.00000192 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 437.5 secs total energy = -130.99802706 Ry Harris-Foulkes estimate = -130.99802733 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 443.5 secs total energy = -130.99802718 Ry Harris-Foulkes estimate = -130.99802721 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 449.1 secs total energy = -130.99802719 Ry Harris-Foulkes estimate = -130.99802719 Ry estimated scf accuracy < 3.1E-11 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 2.4 total cpu time spent up to now is 455.2 secs total energy = -130.99802719 Ry Harris-Foulkes estimate = -130.99802719 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 459.6 secs total energy = -130.99802719 Ry Harris-Foulkes estimate = -130.99802719 Ry estimated scf accuracy < 6.9E-13 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 464.0 secs total energy = -130.99802719 Ry Harris-Foulkes estimate = -130.99802719 Ry estimated scf accuracy < 3.8E-14 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 468.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9982 ev ! total energy = -130.99802719 Ry Harris-Foulkes estimate = -130.99802719 Ry estimated scf accuracy < 3.4E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.62562747 Ry hartree contribution = 40.50811847 Ry xc contribution = -30.87540418 Ry ewald contribution = -93.00511402 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00001221 atom 6 type 2 force = 0.00000000 0.00000000 0.00001221 atom 7 type 2 force = -0.00000000 -0.00000000 0.00001221 atom 8 type 2 force = -0.00000000 -0.00000000 -0.00001221 Total force = 0.000024 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.56 0.00000931 0.00000000 -0.00000000 1.37 0.00 -0.00 0.00000000 0.00000931 0.00000000 0.00 1.37 0.00 0.00000000 0.00000000 -0.00000716 0.00 0.00 -1.05 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -130.9980075182 Ry enthalpy new = -130.9980271925 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0015745881 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.20336 a.u.^3 ( 57.67399 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969583282 -0.000000000 -0.000000000 -0.484791641 0.839683753 0.000000000 0.000000000 -0.000000000 2.387692133 ATOMIC_POSITIONS (crystal) Li -0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.396524799 O 0.000000000 -0.000000000 0.603475201 O 0.333333330 0.666666670 0.103475896 O 0.333333330 0.666666670 0.896524104 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00443, renormalised to 28.00000 total cpu time spent up to now is 479.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 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 = 1.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 489.1 secs total energy = -130.99802505 Ry Harris-Foulkes estimate = -130.99141180 Ry estimated scf accuracy < 0.00000404 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.9 total cpu time spent up to now is 495.3 secs total energy = -130.99802850 Ry Harris-Foulkes estimate = -130.99803184 Ry estimated scf accuracy < 0.00000862 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 500.8 secs total energy = -130.99802878 Ry Harris-Foulkes estimate = -130.99802929 Ry estimated scf accuracy < 0.00000085 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 506.4 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802905 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 510.8 secs total energy = -130.99802902 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 516.2 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-12, avg # of iterations = 2.0 total cpu time spent up to now is 522.0 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-13, avg # of iterations = 1.1 total cpu time spent up to now is 526.5 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 2.1E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 532.2 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 6.6E-13 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 536.6 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 4.9E-14 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 541.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9929 ev ! total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99802903 Ry estimated scf accuracy < 6.1E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.62959664 Ry hartree contribution = 40.50927380 Ry xc contribution = -30.87480291 Ry ewald contribution = -93.00290327 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00006913 atom 6 type 2 force = -0.00000000 -0.00000000 -0.00006913 atom 7 type 2 force = 0.00000000 0.00000000 -0.00006913 atom 8 type 2 force = -0.00000000 0.00000000 0.00006913 Total force = 0.000138 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.19 0.00000243 0.00000000 -0.00000000 0.36 0.00 -0.00 -0.00000000 0.00000243 0.00000000 -0.00 0.36 0.00 -0.00000000 0.00000000 -0.00000095 -0.00 0.00 -0.14 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -130.9980271925 Ry enthalpy new = -130.9980290258 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003196450 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.25347 a.u.^3 ( 57.68141 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969661830 -0.000000000 -0.000000000 -0.484830915 0.839751778 0.000000000 0.000000000 -0.000000000 2.387612680 ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.396526688 O -0.000000000 -0.000000000 0.603473312 O 0.333333330 0.666666670 0.103474007 O 0.333333330 0.666666670 0.896525993 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00360, renormalised to 28.00000 total cpu time spent up to now is 551.9 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.4 total cpu time spent up to now is 560.4 secs total energy = -130.99802726 Ry Harris-Foulkes estimate = -130.99264508 Ry estimated scf accuracy < 0.00000130 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 567.3 secs total energy = -130.99802903 Ry Harris-Foulkes estimate = -130.99803054 Ry estimated scf accuracy < 0.00000436 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 572.8 secs total energy = -130.99802934 Ry Harris-Foulkes estimate = -130.99802934 Ry estimated scf accuracy < 0.00000069 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 577.2 secs total energy = -130.99802918 Ry Harris-Foulkes estimate = -130.99802934 Ry estimated scf accuracy < 0.00000069 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 581.6 secs total energy = -130.99802907 Ry Harris-Foulkes estimate = -130.99802920 Ry estimated scf accuracy < 0.00000027 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 586.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 591.3 secs total energy = -130.99802913 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 595.7 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802913 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 600.1 secs total energy = -130.99802911 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 606.1 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 610.5 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 614.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 619.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 3.0 total cpu time spent up to now is 626.8 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 2.9 total cpu time spent up to now is 633.0 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 6.7E-12 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 637.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.9E-12 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 642.3 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 8.9E-13 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 646.7 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 2.5E-13 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 651.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9906 ev ! total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 3.2E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.64102934 Ry hartree contribution = 40.51402091 Ry xc contribution = -30.87462956 Ry ewald contribution = -92.99639112 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00001106 atom 6 type 2 force = -0.00000000 -0.00000000 -0.00001106 atom 7 type 2 force = 0.00000000 0.00000000 -0.00001106 atom 8 type 2 force = 0.00000000 0.00000000 0.00001106 Total force = 0.000022 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000014 -0.00000000 0.00000000 0.02 -0.00 0.00 -0.00000000 0.00000014 -0.00000000 -0.00 0.02 -0.00 -0.00000000 0.00000000 0.00000002 -0.00 0.00 0.00 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -130.9980290258 Ry enthalpy new = -130.9980291170 Ry CASE: enthalpy_new < enthalpy_old small trust_radius: resetting bfgs history new trust radius = 0.0000136551 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.25634 a.u.^3 ( 57.68184 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969665186 -0.000000000 -0.000000000 -0.484832593 0.839754684 0.000000000 0.000000000 -0.000000000 2.387613770 ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 -0.000000000 0.396527480 O -0.000000000 -0.000000000 0.603472520 O 0.333333330 0.666666670 0.103473215 O 0.333333330 0.666666670 0.896526785 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00021, renormalised to 28.00000 total cpu time spent up to now is 662.0 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 1.9 total cpu time spent up to now is 671.0 secs total energy = -130.99802911 Ry Harris-Foulkes estimate = -130.99772054 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 678.1 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 0.00000001 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 683.7 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-12, avg # of iterations = 1.8 total cpu time spent up to now is 688.2 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 3.5E-10 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 2.0 total cpu time spent up to now is 693.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 3.1E-11 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-13, avg # of iterations = 1.0 total cpu time spent up to now is 698.4 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.5E-11 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 703.5 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 707.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 5.3E-14 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 712.3 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.5E-14 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 716.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9905 ev ! total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 2.9E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.64198020 Ry hartree contribution = 40.51443990 Ry xc contribution = -30.87463025 Ry ewald contribution = -92.99585857 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 = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000257 atom 6 type 2 force = 0.00000000 -0.00000000 -0.00000257 atom 7 type 2 force = 0.00000000 0.00000000 -0.00000257 atom 8 type 2 force = 0.00000000 0.00000000 0.00000257 Total force = 0.000005 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000003 -0.00000000 0.00000000 0.00 -0.00 0.00 -0.00000000 0.00000003 -0.00000000 -0.00 0.00 -0.00 0.00000000 -0.00000000 0.00000009 0.00 -0.00 0.01 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -130.9980291170 Ry enthalpy new = -130.9980291176 Ry CASE: enthalpy_new < enthalpy_old Message from routine bfgs: history already reset at previous step: stopping small trust_radius: resetting bfgs history new trust radius = 0.0000092647 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 389.25790 a.u.^3 ( 57.68207 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969665988 -0.000000000 -0.000000000 -0.484832994 0.839755379 0.000000000 0.000000000 -0.000000000 2.387619376 ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 0.000000000 0.396527664 O -0.000000000 -0.000000000 0.603472336 O 0.333333330 0.666666670 0.103473031 O 0.333333330 0.666666670 0.896526969 Writing output data file mm.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00011, renormalised to 28.00000 total cpu time spent up to now is 727.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.19E-12, avg # of iterations = 1.6 total cpu time spent up to now is 736.1 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99786169 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 2.9 total cpu time spent up to now is 742.9 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 2.0 total cpu time spent up to now is 748.4 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-12, avg # of iterations = 1.0 total cpu time spent up to now is 752.8 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-13, avg # of iterations = 2.0 total cpu time spent up to now is 758.5 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 762.8 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 5.8E-12 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 767.2 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.8E-13 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 771.6 secs total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 1.8E-14 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 776.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9904 ev ! total energy = -130.99802912 Ry Harris-Foulkes estimate = -130.99802912 Ry estimated scf accuracy < 4.7E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.64224246 Ry hartree contribution = 40.51453646 Ry xc contribution = -30.87462200 Ry ewald contribution = -92.99570113 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000274 atom 6 type 2 force = -0.00000000 -0.00000000 -0.00000274 atom 7 type 2 force = 0.00000000 -0.00000000 -0.00000274 atom 8 type 2 force = 0.00000000 0.00000000 0.00000274 Total force = 0.000005 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.00 0.00000000 0.00000000 -0.00000000 0.00 0.00 -0.00 0.00000000 0.00000000 -0.00000000 0.00 0.00 -0.00 0.00000000 -0.00000000 0.00000003 0.00 -0.00 0.00 The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates new unit-cell volume = 389.25790 a.u.^3 ( 57.68207 Ang^3 ) CELL_PARAMETERS (alat= 5.85013375) 0.969665988 -0.000000000 -0.000000000 -0.484832994 0.839755379 0.000000000 0.000000000 -0.000000000 2.387619376 ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 -0.000000000 Li 0.333333330 0.666666670 0.500000000 Li 0.666666670 0.333333330 0.249995815 Li 0.666666670 0.333333330 0.750004185 O 0.000000000 0.000000000 0.396527664 O -0.000000000 -0.000000000 0.603472336 O 0.333333330 0.666666670 0.103473031 O 0.333333330 0.666666670 0.896526969 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 517 517 139 24273 24273 3329 bravais-lattice index = 4 lattice parameter (alat) = 5.8501 a.u. unit-cell volume = 389.2579 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-14 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 5.850134 celldm(2)= 0.000000 celldm(3)= 2.455186 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.969666 -0.000000 -0.000000 ) a(2) = ( -0.484833 0.839755 0.000000 ) a(3) = ( 0.000000 -0.000000 2.387619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.031283 0.595411 -0.000000 ) b(2) = ( 0.000000 1.190823 0.000000 ) b(3) = ( 0.000000 -0.000000 0.418827 ) PseudoPot. # 1 for Li read from file: ./Li.pbe-mt_fhi.UPF MD5 check sum: b65a6db51c5b36e0de52eaff8082552c Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 433 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 2 for O read from file: ./O.pbe-mt_fhi.UPF MD5 check sum: 2ddb684ddb3c5d7407f47e9cdd68296a Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Li 1.00 6.94100 Li( 1.00) O 6.00 15.99900 O( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( -0.0000000 0.0000000 -0.0000000 ) 2 Li tau( 2) = ( -0.0000000 0.5598369 1.1938097 ) 3 Li tau( 3) = ( 0.4848330 0.2799185 0.5968949 ) 4 Li tau( 4) = ( 0.4848330 0.2799185 1.7907245 ) 5 O tau( 5) = ( 0.0000000 0.0000000 0.9467571 ) 6 O tau( 6) = ( 0.0000000 -0.0000000 1.4408622 ) 7 O tau( 7) = ( -0.0000000 0.5598369 0.2470542 ) 8 O tau( 8) = ( -0.0000000 0.5598369 2.1405652 ) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0020 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 24273 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 3084, 18) NL pseudopotentials 4.14 Mb ( 3084, 88) Each V/rho on FFT grid 0.80 Mb ( 52488) Each G-vector array 0.19 Mb ( 24273) G-vector shells 0.01 Mb ( 1248) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 3084, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 88, 18) Arrays for rho mixing 6.41 Mb ( 52488, 8) Initial potential from superposition of free atoms starting charge 27.98395, renormalised to 28.00000 Starting wfc are 128 randomized atomic wfcs Writing output data file mm.save total cpu time spent up to now is 802.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.1 total cpu time spent up to now is 812.8 secs total energy = -130.86639411 Ry Harris-Foulkes estimate = -131.11486584 Ry estimated scf accuracy < 0.46558643 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 817.6 secs total energy = -130.94162153 Ry Harris-Foulkes estimate = -131.00654561 Ry estimated scf accuracy < 0.11574398 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 822.4 secs total energy = -130.96959907 Ry Harris-Foulkes estimate = -130.97229133 Ry estimated scf accuracy < 0.00769525 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 827.0 secs total energy = -130.97086021 Ry Harris-Foulkes estimate = -130.97097351 Ry estimated scf accuracy < 0.00030221 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 2.5 total cpu time spent up to now is 831.8 secs total energy = -130.97093231 Ry Harris-Foulkes estimate = -130.97092569 Ry estimated scf accuracy < 0.00000478 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 836.7 secs total energy = -130.97093354 Ry Harris-Foulkes estimate = -130.97093344 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 841.6 secs total energy = -130.97093356 Ry Harris-Foulkes estimate = -130.97093356 Ry estimated scf accuracy < 7.2E-10 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-12, avg # of iterations = 2.1 total cpu time spent up to now is 846.6 secs total energy = -130.97093356 Ry Harris-Foulkes estimate = -130.97093356 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 850.5 secs total energy = -130.97093356 Ry Harris-Foulkes estimate = -130.97093356 Ry estimated scf accuracy < 3.0E-13 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 854.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 5.9922 ev ! total energy = -130.97093356 Ry Harris-Foulkes estimate = -130.97093356 Ry estimated scf accuracy < 5.4E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -47.58727421 Ry hartree contribution = 40.48278760 Ry xc contribution = -30.87074582 Ry ewald contribution = -92.99570114 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 = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00155468 atom 6 type 2 force = 0.00000000 -0.00000000 -0.00155468 atom 7 type 2 force = -0.00000000 0.00000000 -0.00155468 atom 8 type 2 force = 0.00000000 -0.00000000 0.00155468 Total force = 0.003109 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -61.77 -0.00045413 0.00000000 0.00000000 -66.80 0.00 0.00 0.00000000 -0.00045413 0.00000000 0.00 -66.80 0.00 0.00000000 0.00000000 -0.00035143 0.00 0.00 -51.70 Writing output data file mm.save init_run : 36.97s CPU 37.75s WALL ( 2 calls) electrons : 692.24s CPU 719.05s WALL ( 10 calls) update_pot : 18.12s CPU 18.21s WALL ( 8 calls) forces : 27.68s CPU 27.96s WALL ( 10 calls) stress : 49.73s CPU 51.56s WALL ( 10 calls) Called by init_run: wfcinit : 34.40s CPU 35.10s WALL ( 2 calls) potinit : 0.82s CPU 0.84s WALL ( 2 calls) Called by electrons: c_bands : 610.31s CPU 631.37s WALL ( 138 calls) sum_band : 69.37s CPU 73.72s WALL ( 138 calls) v_of_rho : 10.09s CPU 11.16s WALL ( 144 calls) mix_rho : 1.77s CPU 1.99s WALL ( 138 calls) Called by c_bands: init_us_2 : 19.33s CPU 21.26s WALL ( 3874 calls) cegterg : 533.93s CPU 552.29s WALL ( 1794 calls) Called by *egterg: h_psi : 465.31s CPU 478.97s WALL ( 4842 calls) g_psi : 1.72s CPU 1.77s WALL ( 3022 calls) cdiaghg : 3.97s CPU 3.99s WALL ( 4660 calls) Called by h_psi: add_vuspsi : 98.60s CPU 98.64s WALL ( 4842 calls) General routines calbec : 104.26s CPU 104.35s WALL ( 5102 calls) fft : 4.32s CPU 4.86s WALL ( 1840 calls) fftw : 266.70s CPU 282.58s WALL ( 193904 calls) davcio : 0.06s CPU 2.75s WALL ( 5668 calls) Parallel routines fft_scatter : 32.74s CPU 37.99s WALL ( 195744 calls) PWSCF : 13m48.82s CPU 14m19.28s WALL This run was terminated on: 22:24: 4 2Jun2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=