Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 411 274 68 12632 6898 848 Max 414 276 70 12638 6904 854 Sum 1649 1101 277 50541 27609 3407 bravais-lattice index = 0 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-07 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/pietro/espresso-svn/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/pietro/espresso-svn/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 > 4.68Mb Estimated total allocated dynamical RAM > 18.72Mb 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 0.7 secs per-process dynamical memory: 13.0 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): 5.457E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -43.00569160 Ry Harris-Foulkes estimate = -43.13933545 Ry estimated scf accuracy < 0.20128604 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): 1.126E-02 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -42.97205789 Ry Harris-Foulkes estimate = -43.22172221 Ry estimated scf accuracy < 0.69708829 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): 4.948E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -43.09499626 Ry Harris-Foulkes estimate = -43.09748352 Ry estimated scf accuracy < 0.00766219 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 2.0 negative rho (up, down): 4.578E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -43.09571145 Ry Harris-Foulkes estimate = -43.09617646 Ry estimated scf accuracy < 0.00118649 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 1.0 secs total energy = -43.09622678 Ry Harris-Foulkes estimate = -43.09637987 Ry estimated scf accuracy < 0.00054793 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 1.0 negative rho (up, down): 4.621E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -43.09619450 Ry Harris-Foulkes estimate = -43.09625778 Ry estimated scf accuracy < 0.00019545 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.0 negative rho (up, down): 4.627E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -43.09625486 Ry Harris-Foulkes estimate = -43.09625992 Ry estimated scf accuracy < 0.00001725 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.09625734 Ry Harris-Foulkes estimate = -43.09625774 Ry estimated scf accuracy < 0.00000233 Ry iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 3.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.09625759 Ry Harris-Foulkes estimate = -43.09625769 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 3.0 negative rho (up, down): 4.628E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.09625764 Ry Harris-Foulkes estimate = -43.09625770 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.0 negative rho (up, down): 4.627E-03 0.000E+00 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.8982 -13.4019 -10.8551 -10.8551 -8.5036 highest occupied level (ev): -8.5036 ! total energy = -43.09625764 Ry Harris-Foulkes estimate = -43.09625767 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -64.82286139 Ry hartree contribution = 33.55249734 Ry xc contribution = -9.77009386 Ry ewald contribution = -2.05579972 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = -0.21586909 0.00000000 0.00000000 atom 2 type 1 force = 0.21586909 0.00000000 0.00000000 Total force = 0.215869 Total SCF correction = 0.000092 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.0962576376 Ry new trust radius = 0.2158690910 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) C 2.040130909 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file CO.save Check: negative starting charge= -0.003742 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003805 negative rho (up, down): 4.684E-03 0.000E+00 total cpu time spent up to now is 1.5 secs per-process dynamical memory: 14.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 5.192E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -43.09139545 Ry Harris-Foulkes estimate = -43.10567908 Ry estimated scf accuracy < 0.02449684 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 negative rho (up, down): 4.955E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -43.09628192 Ry Harris-Foulkes estimate = -43.09715901 Ry estimated scf accuracy < 0.00175708 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 2.0 negative rho (up, down): 4.888E-03 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -43.09658665 Ry Harris-Foulkes estimate = -43.09671990 Ry estimated scf accuracy < 0.00023369 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 3.0 negative rho (up, down): 4.845E-03 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -43.09662054 Ry Harris-Foulkes estimate = -43.09671785 Ry estimated scf accuracy < 0.00022963 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 2.0 negative rho (up, down): 4.859E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -43.09665960 Ry Harris-Foulkes estimate = -43.09666006 Ry estimated scf accuracy < 0.00000116 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 4.0 negative rho (up, down): 4.857E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -43.09666294 Ry Harris-Foulkes estimate = -43.09666483 Ry estimated scf accuracy < 0.00000491 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 negative rho (up, down): 4.856E-03 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -43.09666358 Ry Harris-Foulkes estimate = -43.09666359 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 negative rho (up, down): 4.856E-03 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -43.09666356 Ry Harris-Foulkes estimate = -43.09666359 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 negative rho (up, down): 4.856E-03 0.000E+00 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -29.6438 -13.3825 -11.8961 -11.8961 -8.2540 highest occupied level (ev): -8.2540 ! total energy = -43.09666353 Ry Harris-Foulkes estimate = -43.09666356 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -68.53878253 Ry hartree contribution = 35.29197503 Ry xc contribution = -9.98620676 Ry ewald contribution = 0.13635074 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = 0.27832570 0.00000000 0.00000000 atom 2 type 1 force = -0.27832570 0.00000000 0.00000000 Total force = 0.278326 Total SCF correction = 0.000174 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.0962576376 Ry energy new = -43.0966635313 Ry CASE: energy _new > energy _old new trust radius = 0.1088829449 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) C 2.147117055 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file CO.save Check: negative starting charge= -0.003805 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003773 negative rho (up, down): 4.842E-03 0.000E+00 total cpu time spent up to now is 2.2 secs per-process dynamical memory: 14.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 4.520E-03 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -43.10821916 Ry Harris-Foulkes estimate = -43.11218673 Ry estimated scf accuracy < 0.00676019 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-05, avg # of iterations = 2.0 negative rho (up, down): 4.658E-03 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -43.10959196 Ry Harris-Foulkes estimate = -43.10983997 Ry estimated scf accuracy < 0.00050201 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 2.0 negative rho (up, down): 4.677E-03 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -43.10966825 Ry Harris-Foulkes estimate = -43.10974309 Ry estimated scf accuracy < 0.00013475 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.0 negative rho (up, down): 4.718E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.10970195 Ry Harris-Foulkes estimate = -43.10971898 Ry estimated scf accuracy < 0.00004377 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.0 negative rho (up, down): 4.714E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.10970922 Ry Harris-Foulkes estimate = -43.10970929 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 4.0 negative rho (up, down): 4.716E-03 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -43.10970984 Ry Harris-Foulkes estimate = -43.10971032 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.0 negative rho (up, down): 4.716E-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): -28.7620 -13.3833 -11.3569 -11.3569 -8.3870 highest occupied level (ev): -8.3870 ! total energy = -43.10971003 Ry Harris-Foulkes estimate = -43.10971003 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.62245119 Ry hartree contribution = 34.39338063 Ry xc contribution = -9.87308934 Ry ewald contribution = -1.00755013 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = -0.01606318 0.00000000 0.00000000 atom 2 type 1 force = 0.01606318 0.00000000 0.00000000 Total force = 0.016063 Total SCF correction = 0.000036 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.0962576376 Ry energy new = -43.1097100303 Ry CASE: energy _new < energy _old new trust radius = 0.0087535272 bohr new conv_thr = 0.0000000161 Ry ATOMIC_POSITIONS (bohr) C 2.138363528 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file CO.save Check: negative starting charge= -0.003773 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003775 negative rho (up, down): 4.717E-03 0.000E+00 total cpu time spent up to now is 2.8 secs per-process dynamical memory: 14.8 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): 4.739E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.10975503 Ry Harris-Foulkes estimate = -43.10977925 Ry estimated scf accuracy < 0.00004173 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 2.0 negative rho (up, down): 4.729E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.10976393 Ry Harris-Foulkes estimate = -43.10976609 Ry estimated scf accuracy < 0.00000413 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 2.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -43.10976473 Ry Harris-Foulkes estimate = -43.10976480 Ry estimated scf accuracy < 0.00000018 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 4.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -43.10976477 Ry Harris-Foulkes estimate = -43.10976497 Ry estimated scf accuracy < 0.00000075 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -43.10976479 Ry Harris-Foulkes estimate = -43.10976482 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 3.0 negative rho (up, down): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8328 -13.3823 -11.3990 -11.3990 -8.3765 highest occupied level (ev): -8.3765 ! total energy = -43.10976481 Ry Harris-Foulkes estimate = -43.10976481 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.77348324 Ry hartree contribution = 34.46400565 Ry xc contribution = -9.88185975 Ry ewald contribution = -0.91842746 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = 0.00390083 0.00000000 0.00000000 atom 2 type 1 force = -0.00390083 0.00000000 0.00000000 Total force = 0.003901 Total SCF correction = 0.000041 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.1097100303 Ry energy new = -43.1097648097 Ry CASE: energy _new < energy _old new trust radius = 0.0017103793 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (bohr) C 2.140073907 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 Writing output data file CO.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): 4.724E-03 0.000E+00 total cpu time spent up to now is 3.3 secs per-process dynamical memory: 14.8 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 = 1.61E-08, avg # of iterations = 2.0 negative rho (up, down): 4.720E-03 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -43.10976763 Ry Harris-Foulkes estimate = -43.10976855 Ry estimated scf accuracy < 0.00000159 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 negative rho (up, down): 4.722E-03 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -43.10976797 Ry Harris-Foulkes estimate = -43.10976803 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 negative rho (up, down): 4.722E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -43.10976799 Ry Harris-Foulkes estimate = -43.10976800 Ry estimated scf accuracy < 0.00000002 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 4.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -43.10976799 Ry Harris-Foulkes estimate = -43.10976800 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 negative rho (up, down): 4.723E-03 0.000E+00 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8189 -13.3824 -11.3907 -11.3907 -8.3786 highest occupied level (ev): -8.3786 ! total energy = -43.10976799 Ry Harris-Foulkes estimate = -43.10976799 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -66.74374710 Ry hartree contribution = 34.44998693 Ry xc contribution = -9.88010666 Ry ewald contribution = -0.93590117 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = -0.00006320 0.00000000 0.00000000 atom 2 type 1 force = 0.00006320 0.00000000 0.00000000 Total force = 0.000063 Total SCF correction = 0.000008 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 5 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -43.1097679946 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) C 2.140073907 0.000000000 0.000000000 O 0.000000000 0.000000000 0.000000000 0 0 0 End final coordinates Writing output data file CO.save init_run : 0.36s CPU 0.49s WALL ( 1 calls) electrons : 1.72s CPU 2.00s WALL ( 5 calls) update_pot : 0.30s CPU 0.35s WALL ( 4 calls) forces : 0.24s CPU 0.25s WALL ( 5 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 0.40s CPU 0.47s WALL ( 39 calls) sum_band : 0.63s CPU 0.70s WALL ( 39 calls) v_of_rho : 0.18s CPU 0.22s WALL ( 43 calls) newd : 0.36s CPU 0.43s WALL ( 43 calls) mix_rho : 0.09s CPU 0.09s WALL ( 39 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 79 calls) regterg : 0.38s CPU 0.45s WALL ( 39 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls) addusdens : 0.45s CPU 0.47s WALL ( 39 calls) Called by *egterg: h_psi : 0.35s CPU 0.40s WALL ( 145 calls) s_psi : 0.00s CPU 0.01s WALL ( 145 calls) g_psi : 0.00s CPU 0.00s WALL ( 105 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 139 calls) Called by h_psi: h_psi:pot : 0.34s CPU 0.40s WALL ( 145 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 145 calls) vloc_psi : 0.32s CPU 0.37s WALL ( 145 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 145 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 204 calls) fft : 0.41s CPU 0.53s WALL ( 385 calls) ffts : 0.06s CPU 0.06s WALL ( 82 calls) fftw : 0.33s CPU 0.42s WALL ( 851 calls) interpolate : 0.16s CPU 0.16s WALL ( 82 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 0.27s CPU 0.43s WALL ( 1318 calls) PWSCF : 3.17s CPU 3.74s WALL This run was terminated on: 13:37:19 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=