Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:55:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from relax-damped.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used Message from routine setup: Dynamics, you should have no symmetries G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1649 1101 277 50541 27609 3407 bravais-lattice index = 1 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 12.000000 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 O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 1.00000 O ( 1.00) C 4.00 1.00000 C ( 1.00) 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 25271 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40) Estimated max dynamical RAM per process > 18.28MB Initial potential from superposition of free atoms Check: negative starting charge= -0.003742 starting charge 9.99996, renormalised to 10.00000 negative rho (up, down): 3.742E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.477E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -43.00560028 Ry Harris-Foulkes estimate = -43.13946473 Ry estimated scf accuracy < 0.20142084 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.0 negative rho (up, down): 1.128E-02 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -42.97192905 Ry Harris-Foulkes estimate = -43.22189611 Ry estimated scf accuracy < 0.69794621 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.0 negative rho (up, down): 4.952E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.09499395 Ry Harris-Foulkes estimate = -43.09749186 Ry estimated scf accuracy < 0.00768862 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 2.0 negative rho (up, down): 4.579E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.09571104 Ry Harris-Foulkes estimate = -43.09617585 Ry estimated scf accuracy < 0.00118904 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -43.09622618 Ry Harris-Foulkes estimate = -43.09637952 Ry estimated scf accuracy < 0.00054718 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 1.0 negative rho (up, down): 4.621E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -43.09619459 Ry Harris-Foulkes estimate = -43.09625737 Ry estimated scf accuracy < 0.00019300 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.0 negative rho (up, down): 4.627E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -43.09625490 Ry Harris-Foulkes estimate = -43.09626006 Ry estimated scf accuracy < 0.00001788 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -43.09625733 Ry Harris-Foulkes estimate = -43.09625777 Ry estimated scf accuracy < 0.00000256 Ry iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.8990 -13.4027 -10.8557 -10.8557 -8.5036 highest occupied level (ev): -8.5036 ! total energy = -43.09625738 Ry Harris-Foulkes estimate = -43.09625770 Ry estimated scf accuracy < 0.00000039 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.21576369 0.00000000 0.00000000 atom 2 type 1 force = 0.21576369 0.00000000 0.00000000 Total force = 0.215764 Total SCF correction = 0.000570 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (bohr) C 2.161309101 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003742 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003769 negative rho (up, down): 4.642E-03 0.000E+00 total cpu time spent up to now is 1.9 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 4.835E-03 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -43.10825672 Ry Harris-Foulkes estimate = -43.11074971 Ry estimated scf accuracy < 0.00435174 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 2.0 negative rho (up, down): 4.752E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -43.10912901 Ry Harris-Foulkes estimate = -43.10942463 Ry estimated scf accuracy < 0.00053892 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 2.0 negative rho (up, down): 4.705E-03 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -43.10924328 Ry Harris-Foulkes estimate = -43.10925158 Ry estimated scf accuracy < 0.00002323 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 4.0 negative rho (up, down): 4.697E-03 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -43.10925024 Ry Harris-Foulkes estimate = -43.10928148 Ry estimated scf accuracy < 0.00012258 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 negative rho (up, down): 4.701E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.10925169 Ry Harris-Foulkes estimate = -43.10925836 Ry estimated scf accuracy < 0.00001614 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.0 negative rho (up, down): 4.704E-03 0.000E+00 total cpu time spent up to now is 2.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.6470 -13.3852 -11.2890 -11.2890 -8.4016 highest occupied level (ev): -8.4016 ! total energy = -43.10925498 Ry Harris-Foulkes estimate = -43.10925531 Ry estimated scf accuracy < 0.00000042 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.04702064 0.00000000 0.00000000 atom 2 type 1 force = 0.04702064 0.00000000 0.00000000 Total force = 0.047021 Total SCF correction = 0.000602 Entering Dynamics: iteration = 2 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.055038410 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003769 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003800 negative rho (up, down): 4.719E-03 0.000E+00 total cpu time spent up to now is 2.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 5.003E-03 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -43.09901792 Ry Harris-Foulkes estimate = -43.10284311 Ry estimated scf accuracy < 0.00652404 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 2.0 negative rho (up, down): 4.883E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.10034879 Ry Harris-Foulkes estimate = -43.10058877 Ry estimated scf accuracy < 0.00048248 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 2.0 negative rho (up, down): 4.848E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -43.10043294 Ry Harris-Foulkes estimate = -43.10046987 Ry estimated scf accuracy < 0.00006432 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-07, avg # of iterations = 3.0 negative rho (up, down): 4.825E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -43.10044299 Ry Harris-Foulkes estimate = -43.10046877 Ry estimated scf accuracy < 0.00006082 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-07, avg # of iterations = 2.0 negative rho (up, down): 4.834E-03 0.000E+00 total cpu time spent up to now is 3.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.5199 -13.3829 -11.8190 -11.8190 -8.2731 highest occupied level (ev): -8.2731 ! total energy = -43.10045352 Ry Harris-Foulkes estimate = -43.10045363 Ry estimated scf accuracy < 0.00000029 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.22972886 0.00000000 0.00000000 atom 2 type 1 force = -0.22972886 0.00000000 0.00000000 Total force = 0.229729 Total SCF correction = 0.000224 Entering Dynamics: iteration = 3 = -1.00000000 ATOMIC_POSITIONS (bohr) C 2.111613831 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003800 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003782 negative rho (up, down): 4.827E-03 0.000E+00 total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 4.653E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -43.10834553 Ry Harris-Foulkes estimate = -43.10952579 Ry estimated scf accuracy < 0.00199952 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 2.0 negative rho (up, down): 4.722E-03 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -43.10876348 Ry Harris-Foulkes estimate = -43.10883933 Ry estimated scf accuracy < 0.00015055 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.0 negative rho (up, down): 4.740E-03 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -43.10879034 Ry Harris-Foulkes estimate = -43.10880265 Ry estimated scf accuracy < 0.00002306 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.0 negative rho (up, down): 4.756E-03 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -43.10879483 Ry Harris-Foulkes estimate = -43.10880208 Ry estimated scf accuracy < 0.00001729 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.0 negative rho (up, down): 4.751E-03 0.000E+00 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.0510 -13.3798 -11.5296 -11.5296 -8.3451 highest occupied level (ev): -8.3451 ! total energy = -43.10879794 Ry Harris-Foulkes estimate = -43.10879796 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.06931723 0.00000000 0.00000000 atom 2 type 1 force = -0.06931723 0.00000000 0.00000000 Total force = 0.069317 Total SCF correction = 0.000020 Entering Dynamics: iteration = 4 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.178918345 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003782 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003764 negative rho (up, down): 4.746E-03 0.000E+00 total cpu time spent up to now is 4.0 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 4.577E-03 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -43.10753695 Ry Harris-Foulkes estimate = -43.10895232 Ry estimated scf accuracy < 0.00243803 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 2.0 negative rho (up, down): 4.651E-03 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -43.10804643 Ry Harris-Foulkes estimate = -43.10816059 Ry estimated scf accuracy < 0.00022290 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.0 negative rho (up, down): 4.683E-03 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -43.10808784 Ry Harris-Foulkes estimate = -43.10809655 Ry estimated scf accuracy < 0.00001679 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.0 negative rho (up, down): 4.694E-03 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -43.10808706 Ry Harris-Foulkes estimate = -43.10810564 Ry estimated scf accuracy < 0.00005311 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.0 negative rho (up, down): 4.687E-03 0.000E+00 total cpu time spent up to now is 4.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.5063 -13.3873 -11.2059 -11.2059 -8.4220 highest occupied level (ev): -8.4220 ! total energy = -43.10809419 Ry Harris-Foulkes estimate = -43.10809441 Ry estimated scf accuracy < 0.00000036 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.08322947 0.00000000 0.00000000 atom 2 type 1 force = 0.08322947 0.00000000 0.00000000 Total force = 0.083229 Total SCF correction = 0.000632 Entering Dynamics: iteration = 5 = -1.00000000 ATOMIC_POSITIONS (bohr) C 2.166035881 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003764 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003768 negative rho (up, down): 4.688E-03 0.000E+00 total cpu time spent up to now is 4.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 4.719E-03 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -43.10898535 Ry Harris-Foulkes estimate = -43.10903872 Ry estimated scf accuracy < 0.00009066 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 2.0 negative rho (up, down): 4.707E-03 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -43.10900360 Ry Harris-Foulkes estimate = -43.10901149 Ry estimated scf accuracy < 0.00001401 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.0 negative rho (up, down): 4.697E-03 0.000E+00 total cpu time spent up to now is 5.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.6088 -13.3830 -11.2650 -11.2650 -8.4098 highest occupied level (ev): -8.4098 ! total energy = -43.10900685 Ry Harris-Foulkes estimate = -43.10900690 Ry estimated scf accuracy < 0.00000032 Ry convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.05716575 0.00000000 0.00000000 atom 2 type 1 force = 0.05716575 0.00000000 0.00000000 Total force = 0.057166 Total SCF correction = 0.000174 Entering Dynamics: iteration = 6 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.140753228 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003768 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003774 negative rho (up, down): 4.700E-03 0.000E+00 total cpu time spent up to now is 5.2 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 4.761E-03 0.000E+00 total cpu time spent up to now is 5.3 secs total energy = -43.10969039 Ry Harris-Foulkes estimate = -43.10988487 Ry estimated scf accuracy < 0.00033653 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 2.0 negative rho (up, down): 4.734E-03 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -43.10975976 Ry Harris-Foulkes estimate = -43.10977820 Ry estimated scf accuracy < 0.00003482 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 2.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -43.10976646 Ry Harris-Foulkes estimate = -43.10976749 Ry estimated scf accuracy < 0.00000217 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.0 negative rho (up, down): 4.719E-03 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -43.10976648 Ry Harris-Foulkes estimate = -43.10976919 Ry estimated scf accuracy < 0.00000837 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 4.0 negative rho (up, down): 4.721E-03 0.000E+00 total cpu time spent up to now is 5.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8126 -13.3815 -11.3867 -11.3867 -8.3802 highest occupied level (ev): -8.3802 ! total energy = -43.10976719 Ry Harris-Foulkes estimate = -43.10976742 Ry estimated scf accuracy < 0.00000027 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.00179638 0.00000000 0.00000000 atom 2 type 1 force = 0.00179638 0.00000000 0.00000000 Total force = 0.001796 Total SCF correction = 0.000589 SCF correction compared to forces is large: reduce conv_thr to get better values Entering Dynamics: iteration = 7 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.115110591 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003774 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003781 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 5.9 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 4.793E-03 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -43.10894342 Ry Harris-Foulkes estimate = -43.10915529 Ry estimated scf accuracy < 0.00036499 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 2.0 negative rho (up, down): 4.762E-03 0.000E+00 total cpu time spent up to now is 6.1 secs total energy = -43.10901923 Ry Harris-Foulkes estimate = -43.10903300 Ry estimated scf accuracy < 0.00002773 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.0 negative rho (up, down): 4.754E-03 0.000E+00 total cpu time spent up to now is 6.2 secs total energy = -43.10902396 Ry Harris-Foulkes estimate = -43.10902655 Ry estimated scf accuracy < 0.00000442 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 4.0 negative rho (up, down): 4.747E-03 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -43.10902470 Ry Harris-Foulkes estimate = -43.10902628 Ry estimated scf accuracy < 0.00000382 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 2.0 negative rho (up, down): 4.750E-03 0.000E+00 total cpu time spent up to now is 6.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.0227 -13.3812 -11.5131 -11.5131 -8.3482 highest occupied level (ev): -8.3482 ! total energy = -43.10902539 Ry Harris-Foulkes estimate = -43.10902540 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.06023025 0.00000000 0.00000000 atom 2 type 1 force = -0.06023025 0.00000000 0.00000000 Total force = 0.060230 Total SCF correction = 0.000056 Entering Dynamics: iteration = 8 = -1.00000000 ATOMIC_POSITIONS (bohr) C 2.127180324 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003781 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003778 negative rho (up, down): 4.749E-03 0.000E+00 total cpu time spent up to now is 6.6 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 4.713E-03 0.000E+00 total cpu time spent up to now is 6.7 secs total energy = -43.10955328 Ry Harris-Foulkes estimate = -43.10960346 Ry estimated scf accuracy < 0.00008548 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-07, avg # of iterations = 2.0 negative rho (up, down): 4.728E-03 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -43.10957201 Ry Harris-Foulkes estimate = -43.10957598 Ry estimated scf accuracy < 0.00000768 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.0 negative rho (up, down): 4.736E-03 0.000E+00 total cpu time spent up to now is 6.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.9220 -13.3805 -11.4526 -11.4526 -8.3634 highest occupied level (ev): -8.3634 ! total energy = -43.10957346 Ry Harris-Foulkes estimate = -43.10957364 Ry estimated scf accuracy < 0.00000042 Ry convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.03018207 0.00000000 0.00000000 atom 2 type 1 force = -0.03018207 0.00000000 0.00000000 Total force = 0.030182 Total SCF correction = 0.000531 Entering Dynamics: iteration = 9 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.144570629 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003778 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003773 negative rho (up, down): 4.735E-03 0.000E+00 total cpu time spent up to now is 7.0 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 4.690E-03 0.000E+00 total cpu time spent up to now is 7.1 secs total energy = -43.10970375 Ry Harris-Foulkes estimate = -43.10980381 Ry estimated scf accuracy < 0.00017021 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.0 negative rho (up, down): 4.709E-03 0.000E+00 total cpu time spent up to now is 7.2 secs total energy = -43.10973953 Ry Harris-Foulkes estimate = -43.10975061 Ry estimated scf accuracy < 0.00002032 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.0 negative rho (up, down): 4.718E-03 0.000E+00 total cpu time spent up to now is 7.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.7792 -13.3817 -11.3676 -11.3676 -8.3830 highest occupied level (ev): -8.3830 ! total energy = -43.10974361 Ry Harris-Foulkes estimate = -43.10974402 Ry estimated scf accuracy < 0.00000096 Ry convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.01076174 0.00000000 0.00000000 atom 2 type 1 force = 0.01076174 0.00000000 0.00000000 Total force = 0.010762 Total SCF correction = 0.000813 Entering Dynamics: iteration = 10 = -1.00000000 ATOMIC_POSITIONS (bohr) C 2.142564627 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003773 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003774 negative rho (up, down): 4.718E-03 0.000E+00 total cpu time spent up to now is 7.5 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 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 = 4.72E-08, avg # of iterations = 2.0 negative rho (up, down): 4.726E-03 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -43.10975884 Ry Harris-Foulkes estimate = -43.10976234 Ry estimated scf accuracy < 0.00000512 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-08, avg # of iterations = 2.0 negative rho (up, down): 4.720E-03 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -43.10975993 Ry Harris-Foulkes estimate = -43.10976118 Ry estimated scf accuracy < 0.00000218 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 negative rho (up, down): 4.720E-03 0.000E+00 total cpu time spent up to now is 7.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.7994 -13.3835 -11.3791 -11.3791 -8.3809 highest occupied level (ev): -8.3809 ! total energy = -43.10976047 Ry Harris-Foulkes estimate = -43.10976049 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.00582469 0.00000000 0.00000000 atom 2 type 1 force = 0.00582469 0.00000000 0.00000000 Total force = 0.005825 Total SCF correction = 0.000114 Entering Dynamics: iteration = 11 = 1.00000000 ATOMIC_POSITIONS (bohr) C 2.139519983 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003774 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 4.721E-03 0.000E+00 total cpu time spent up to now is 8.0 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 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 = 4.55E-08, avg # of iterations = 1.0 negative rho (up, down): 4.727E-03 0.000E+00 total cpu time spent up to now is 8.2 secs total energy = -43.10976664 Ry Harris-Foulkes estimate = -43.10976925 Ry estimated scf accuracy < 0.00000459 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 2.0 negative rho (up, down): 4.722E-03 0.000E+00 total cpu time spent up to now is 8.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8213 -13.3817 -11.3917 -11.3917 -8.3738 highest occupied level (ev): -8.3738 ! total energy = -43.10976752 Ry Harris-Foulkes estimate = -43.10976788 Ry estimated scf accuracy < 0.00000054 Ry convergence has been achieved in 2 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00132450 0.00000000 0.00000000 atom 2 type 1 force = -0.00132450 0.00000000 0.00000000 Total force = 0.001325 Total SCF correction = 0.000172 SCF correction compared to forces is large: reduce conv_thr to get better values Entering Dynamics: iteration = 12 = -1.00000000 ATOMIC_POSITIONS (bohr) C 2.139767533 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file pwscf.save Check: negative starting charge= -0.003775 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 4.722E-03 0.000E+00 total cpu time spent up to now is 8.5 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 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 = 3.75E-09, avg # of iterations = 1.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 8.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8231 -13.3830 -11.3935 -11.3935 -8.3810 highest occupied level (ev): -8.3810 ! total energy = -43.10976774 Ry Harris-Foulkes estimate = -43.10976805 Ry estimated scf accuracy < 0.00000039 Ry convergence has been achieved in 1 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00059445 0.00000000 0.00000000 atom 2 type 1 force = -0.00059445 0.00000000 0.00000000 Total force = 0.000594 Total SCF correction = 0.000409 SCF correction compared to forces is large: reduce conv_thr to get better values Damped Dynamics: convergence achieved in 12 steps End of damped dynamics calculation Final energy = -43.1097677388 Ry Begin final coordinates new unit-cell volume = 1728.00000 a.u.^3 ( 256.06318 Ang^3 ) density = 0.01297 g/cm^3 CELL_PARAMETERS (alat= 12.00000000) 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 ATOMIC_POSITIONS (bohr) C 2.139767533 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 End final coordinates Writing output data file pwscf.save init_run : 0.87s CPU 0.80s WALL ( 1 calls) electrons : 13.28s CPU 5.53s WALL ( 13 calls) update_pot : 0.94s CPU 0.86s WALL ( 12 calls) forces : 1.46s CPU 0.78s WALL ( 13 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 1.66s CPU 1.41s WALL ( 58 calls) sum_band : 6.24s CPU 2.07s WALL ( 58 calls) v_of_rho : 1.21s CPU 0.39s WALL ( 68 calls) newd : 4.72s CPU 1.27s WALL ( 68 calls) mix_rho : 0.30s CPU 0.30s WALL ( 58 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.06s WALL ( 117 calls) regterg : 1.41s CPU 1.32s WALL ( 58 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 58 calls) addusdens : 4.53s CPU 1.28s WALL ( 58 calls) Called by *egterg: h_psi : 1.24s CPU 1.17s WALL ( 213 calls) s_psi : 0.03s CPU 0.03s WALL ( 213 calls) g_psi : 0.01s CPU 0.01s WALL ( 154 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 197 calls) Called by h_psi: h_psi:pot : 1.23s CPU 1.17s WALL ( 213 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 213 calls) vloc_psi : 1.16s CPU 1.09s WALL ( 213 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 213 calls) General routines calbec : 0.16s CPU 0.08s WALL ( 323 calls) fft : 1.88s CPU 1.31s WALL ( 610 calls) ffts : 0.40s CPU 0.18s WALL ( 126 calls) fftw : 1.59s CPU 1.10s WALL ( 1276 calls) interpolate : 0.75s CPU 0.51s WALL ( 126 calls) davcio : 0.00s CPU 0.00s WALL ( 13 calls) PWSCF : 17.74s CPU 8.71s WALL This run was terminated on: 23:55:24 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=