Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:55:39 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-extfor.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 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) = ( 0.1783333 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= -0.003775 starting charge 9.99996, renormalised to 10.00000 negative rho (up, down): 3.775E-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 = 3.0 negative rho (up, down): 5.607E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -43.49301327 Ry Harris-Foulkes estimate = -43.62695786 Ry estimated scf accuracy < 0.20618221 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.885E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -43.48453642 Ry Harris-Foulkes estimate = -43.65502795 Ry estimated scf accuracy < 0.40644458 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.0 negative rho (up, down): 4.900E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.56913650 Ry Harris-Foulkes estimate = -43.57402117 Ry estimated scf accuracy < 0.01314920 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 negative rho (up, down): 4.695E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.57091609 Ry Harris-Foulkes estimate = -43.57130745 Ry estimated scf accuracy < 0.00094444 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-06, avg # of iterations = 4.0 negative rho (up, down): 4.715E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -43.57146222 Ry Harris-Foulkes estimate = -43.57163990 Ry estimated scf accuracy < 0.00057355 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 2.0 negative rho (up, down): 4.727E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -43.57148848 Ry Harris-Foulkes estimate = -43.57150874 Ry estimated scf accuracy < 0.00006220 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-07, avg # of iterations = 3.0 negative rho (up, down): 4.727E-03 0.000E+00 total cpu time spent up to now is 1.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -28.8250 -13.3841 -11.3944 -11.3944 -8.3802 highest occupied level (ev): -8.3802 ! total energy = -43.57150190 Ry Harris-Foulkes estimate = -43.57150220 Ry estimated scf accuracy < 0.00000072 Ry The total energy is the sum of the following terms: one-electron contribution = -66.74661056 Ry hartree contribution = 34.45247999 Ry xc contribution = -9.88049032 Ry ewald contribution = -0.93514672 Ry External forces energy = -0.46173430 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.21566227 0.00000000 0.00000000 atom 2 type 1 force = -0.21566227 0.00000000 0.00000000 Total force = 0.304993 Total SCF correction = 0.003089 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.5715018971 Ry new trust radius = 0.2156622705 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.355662270 0.000000000 0.000000000 O -0.215662270 0.000000000 0.000000000 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= -0.003627 negative rho (up, down): 4.802E-03 0.000E+00 total cpu time spent up to now is 1.7 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 4.045E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -43.50881382 Ry Harris-Foulkes estimate = -43.55586574 Ry estimated scf accuracy < 0.06905352 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 4.0 negative rho (up, down): 5.283E-03 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -43.48519299 Ry Harris-Foulkes estimate = -43.56386485 Ry estimated scf accuracy < 0.22127223 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 3.0 negative rho (up, down): 4.484E-03 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -43.52885696 Ry Harris-Foulkes estimate = -43.53915377 Ry estimated scf accuracy < 0.03701623 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 2.0 negative rho (up, down): 4.471E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -43.53169725 Ry Harris-Foulkes estimate = -43.53272217 Ry estimated scf accuracy < 0.00333015 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 4.0 negative rho (up, down): 4.370E-03 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -43.53333712 Ry Harris-Foulkes estimate = -43.53369315 Ry estimated scf accuracy < 0.00170559 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.0 negative rho (up, down): 4.366E-03 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -43.53333918 Ry Harris-Foulkes estimate = -43.53341058 Ry estimated scf accuracy < 0.00049749 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 3.0 negative rho (up, down): 4.378E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.53340332 Ry Harris-Foulkes estimate = -43.53341065 Ry estimated scf accuracy < 0.00002594 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 negative rho (up, down): 4.378E-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): -25.7021 -13.5370 -9.6431 -9.6431 -8.7447 highest occupied level (ev): -8.7447 ! total energy = -43.53341143 Ry Harris-Foulkes estimate = -43.53341164 Ry estimated scf accuracy < 0.00000098 Ry The total energy is the sum of the following terms: one-electron contribution = -60.35911848 Ry hartree contribution = 31.47751961 Ry xc contribution = -9.53143532 Ry ewald contribution = -4.56557875 Ry External forces energy = -0.55479847 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.25339612 0.00000000 0.00000000 atom 2 type 1 force = 0.25339612 0.00000000 0.00000000 Total force = 0.358356 Total SCF correction = 0.001009 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.5715018971 Ry energy new = -43.5334114269 Ry CASE: energy _new > energy _old new trust radius = 0.0765039257 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) C 2.216503926 0.000000000 0.000000000 O -0.076503926 0.000000000 0.000000000 Writing output data file pwscf.save Check: negative starting charge= -0.003627 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003716 negative rho (up, down): 4.549E-03 0.000E+00 total cpu time spent up to now is 2.7 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 4.827E-03 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -43.57492858 Ry Harris-Foulkes estimate = -43.58977244 Ry estimated scf accuracy < 0.02233837 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 4.0 negative rho (up, down): 4.997E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.57558121 Ry Harris-Foulkes estimate = -43.58692279 Ry estimated scf accuracy < 0.02321721 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.0 negative rho (up, down): 4.612E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -43.58097034 Ry Harris-Foulkes estimate = -43.58320019 Ry estimated scf accuracy < 0.00606950 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 2.0 negative rho (up, down): 4.563E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -43.58186390 Ry Harris-Foulkes estimate = -43.58192073 Ry estimated scf accuracy < 0.00013325 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.0 negative rho (up, down): 4.571E-03 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -43.58205202 Ry Harris-Foulkes estimate = -43.58210924 Ry estimated scf accuracy < 0.00023755 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.0 negative rho (up, down): 4.572E-03 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -43.58204822 Ry Harris-Foulkes estimate = -43.58206356 Ry estimated scf accuracy < 0.00005059 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-07, avg # of iterations = 2.0 negative rho (up, down): 4.567E-03 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -43.58205444 Ry Harris-Foulkes estimate = -43.58205506 Ry estimated scf accuracy < 0.00000298 Ry iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 negative rho (up, down): 4.572E-03 0.000E+00 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.6110 -13.4095 -10.6920 -10.6920 -8.5379 highest occupied level (ev): -8.5379 ! total energy = -43.58205445 Ry Harris-Foulkes estimate = -43.58205505 Ry estimated scf accuracy < 0.00000083 Ry The total energy is the sum of the following terms: one-electron contribution = -64.24367017 Ry hartree contribution = 33.28239037 Ry xc contribution = -9.73768671 Ry ewald contribution = -2.38834010 Ry External forces energy = -0.49474784 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.05164527 0.00000000 0.00000000 atom 2 type 1 force = 0.05164527 0.00000000 0.00000000 Total force = 0.073037 Total SCF correction = 0.002486 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.5715018971 Ry energy new = -43.5820544495 Ry CASE: energy _new < energy _old new trust radius = 0.0147809747 bohr new conv_thr = 0.0000005165 Ry ATOMIC_POSITIONS (bohr) C 2.201722951 0.000000000 0.000000000 O -0.061722951 0.000000000 0.000000000 Writing output data file pwscf.save Check: negative starting charge= -0.003716 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003728 negative rho (up, down): 4.567E-03 0.000E+00 total cpu time spent up to now is 3.7 secs per-process dynamical memory: 35.9 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): 4.628E-03 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -43.58289316 Ry Harris-Foulkes estimate = -43.58314031 Ry estimated scf accuracy < 0.00036465 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 4.0 negative rho (up, down): 4.636E-03 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -43.58291518 Ry Harris-Foulkes estimate = -43.58306309 Ry estimated scf accuracy < 0.00028462 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 3.0 negative rho (up, down): 4.601E-03 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -43.58298412 Ry Harris-Foulkes estimate = -43.58302465 Ry estimated scf accuracy < 0.00011134 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.0 negative rho (up, down): 4.600E-03 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -43.58299945 Ry Harris-Foulkes estimate = -43.58300059 Ry estimated scf accuracy < 0.00000261 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 4.0 negative rho (up, down): 4.601E-03 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -43.58300274 Ry Harris-Foulkes estimate = -43.58300362 Ry estimated scf accuracy < 0.00000361 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 1.0 negative rho (up, down): 4.601E-03 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -43.58300244 Ry Harris-Foulkes estimate = -43.58300287 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 negative rho (up, down): 4.600E-03 0.000E+00 total cpu time spent up to now is 4.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.8401 -13.4032 -10.8218 -10.8218 -8.5120 highest occupied level (ev): -8.5120 ! total energy = -43.58300270 Ry Harris-Foulkes estimate = -43.58300279 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -64.70394170 Ry hartree contribution = 33.49624210 Ry xc contribution = -9.76330818 Ry ewald contribution = -2.12362549 Ry External forces energy = -0.48836944 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.01180087 0.00000000 0.00000000 atom 2 type 1 force = 0.01180087 0.00000000 0.00000000 Total force = 0.016689 Total SCF correction = 0.000523 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.5820544495 Ry energy new = -43.5830027033 Ry CASE: energy _new < energy _old new trust radius = 0.0043777390 bohr new conv_thr = 0.0000000948 Ry ATOMIC_POSITIONS (bohr) C 2.197345212 0.000000000 0.000000000 O -0.057345212 0.000000000 0.000000000 Writing output data file pwscf.save Check: negative starting charge= -0.003728 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003731 negative rho (up, down): 4.599E-03 0.000E+00 total cpu time spent up to now is 4.5 secs per-process dynamical memory: 35.9 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): 4.622E-03 0.000E+00 total cpu time spent up to now is 4.6 secs total energy = -43.58303924 Ry Harris-Foulkes estimate = -43.58305843 Ry estimated scf accuracy < 0.00002582 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 2.0 negative rho (up, down): 4.613E-03 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -43.58304469 Ry Harris-Foulkes estimate = -43.58304727 Ry estimated scf accuracy < 0.00000417 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.0 negative rho (up, down): 4.612E-03 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -43.58304575 Ry Harris-Foulkes estimate = -43.58304608 Ry estimated scf accuracy < 0.00000065 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 2.0 negative rho (up, down): 4.610E-03 0.000E+00 total cpu time spent up to now is 4.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.9081 -13.4014 -10.8606 -10.8606 -8.5032 highest occupied level (ev): -8.5032 ! total energy = -43.58304589 Ry Harris-Foulkes estimate = -43.58304589 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.84365395 Ry hartree contribution = 33.56221929 Ry xc contribution = -9.77130898 Ry ewald contribution = -2.04382193 Ry External forces energy = -0.48648033 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00114460 0.00000000 0.00000000 atom 2 type 1 force = -0.00114460 0.00000000 0.00000000 Total force = 0.001619 Total SCF correction = 0.000182 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 5 number of bfgs steps = 3 energy old = -43.5830027033 Ry energy new = -43.5830458894 Ry CASE: energy _new < energy _old new trust radius = 0.0003870651 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) C 2.197732277 0.000000000 0.000000000 O -0.057732277 0.000000000 0.000000000 Writing output data file pwscf.save Check: negative starting charge= -0.003731 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.003731 negative rho (up, down): 4.610E-03 0.000E+00 total cpu time spent up to now is 5.1 secs per-process dynamical memory: 35.9 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 = 1.68E-09, avg # of iterations = 1.0 negative rho (up, down): 4.608E-03 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -43.58304744 Ry Harris-Foulkes estimate = -43.58304754 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 5.3 secs total energy = -43.58304747 Ry Harris-Foulkes estimate = -43.58304749 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 4.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -43.58304747 Ry Harris-Foulkes estimate = -43.58304749 Ry estimated scf accuracy < 0.00000003 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 5.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): -27.9028 -13.4022 -10.8578 -10.8578 -8.5041 highest occupied level (ev): -8.5041 ! total energy = -43.58304748 Ry Harris-Foulkes estimate = -43.58304748 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.83150078 Ry hartree contribution = 33.55666335 Ry xc contribution = -9.77065856 Ry ewald contribution = -2.05090413 Ry External forces energy = -0.48664735 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = -0.00002120 0.00000000 0.00000000 atom 2 type 1 force = 0.00002120 0.00000000 0.00000000 Total force = 0.000030 Total SCF correction = 0.000061 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 6 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -43.5830474799 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) C 2.197732277 0.000000000 0.000000000 O -0.057732277 0.000000000 0.000000000 End final coordinates Writing output data file pwscf.save init_run : 0.87s CPU 0.79s WALL ( 1 calls) electrons : 9.05s CPU 3.76s WALL ( 6 calls) update_pot : 0.39s CPU 0.35s WALL ( 5 calls) forces : 0.69s CPU 0.37s WALL ( 6 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 : 1.12s CPU 0.95s WALL ( 39 calls) sum_band : 4.19s CPU 1.39s WALL ( 39 calls) v_of_rho : 0.79s CPU 0.26s WALL ( 44 calls) newd : 3.07s CPU 0.83s WALL ( 44 calls) mix_rho : 0.23s CPU 0.24s WALL ( 39 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.04s WALL ( 79 calls) regterg : 0.96s CPU 0.90s WALL ( 39 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls) addusdens : 3.05s CPU 0.86s WALL ( 39 calls) Called by *egterg: h_psi : 0.83s CPU 0.80s WALL ( 157 calls) s_psi : 0.02s CPU 0.02s WALL ( 157 calls) g_psi : 0.01s CPU 0.01s WALL ( 117 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 150 calls) Called by h_psi: h_psi:pot : 0.83s CPU 0.79s WALL ( 157 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 157 calls) vloc_psi : 0.78s CPU 0.74s WALL ( 157 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 157 calls) General routines calbec : 0.10s CPU 0.05s WALL ( 220 calls) fft : 1.21s CPU 0.85s WALL ( 393 calls) ffts : 0.27s CPU 0.12s WALL ( 83 calls) fftw : 1.07s CPU 0.74s WALL ( 875 calls) interpolate : 0.50s CPU 0.34s WALL ( 83 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) PWSCF : 11.53s CPU 5.63s WALL This run was terminated on: 23:55:45 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=