Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:40 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 version Reading input from relax-el.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 Presently no symmetry can be used with electric field file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2385 793 193 87655 16879 2103 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (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 = 25.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 10.000000 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/giannozz/trunk/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/giannozz/trunk/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 15.99940 O ( 1.00) C 4.00 12.01070 C ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 -0.1100000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 0.1100000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32) Estimated max dynamical RAM per process > 118.89 MB Adding external electric field E field amplitude [Ha a.u.]: 1.0000E-03 Potential amp. 0.0180 Ry Total length 9.0000 bohr Initial potential from superposition of free atoms starting charge 9.99996, renormalised to 10.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 2.0 secs total energy = -43.05880401 Ry Harris-Foulkes estimate = -43.17209775 Ry estimated scf accuracy < 0.20682944 Ry iteration # 2 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 4.0 negative rho (up, down): 2.589E-04 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -43.08760496 Ry Harris-Foulkes estimate = -43.16506846 Ry estimated scf accuracy < 0.20572372 Ry iteration # 3 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.0 negative rho (up, down): 1.063E-05 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -43.11976114 Ry Harris-Foulkes estimate = -43.12236322 Ry estimated scf accuracy < 0.00594316 Ry iteration # 4 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 3.0 negative rho (up, down): 4.558E-06 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -43.12352614 Ry Harris-Foulkes estimate = -43.12406769 Ry estimated scf accuracy < 0.00308951 Ry iteration # 5 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.8 secs total energy = -43.12242224 Ry Harris-Foulkes estimate = -43.12359281 Ry estimated scf accuracy < 0.00209224 Ry iteration # 6 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -43.12296464 Ry Harris-Foulkes estimate = -43.12317487 Ry estimated scf accuracy < 0.00070633 Ry iteration # 7 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.06E-06, avg # of iterations = 2.0 negative rho (up, down): 1.085E-08 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -43.12297547 Ry Harris-Foulkes estimate = -43.12302115 Ry estimated scf accuracy < 0.00016452 Ry iteration # 8 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5.1 secs total energy = -43.12301712 Ry Harris-Foulkes estimate = -43.12301807 Ry estimated scf accuracy < 0.00000300 Ry iteration # 9 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -43.12301761 Ry Harris-Foulkes estimate = -43.12301786 Ry estimated scf accuracy < 0.00000091 Ry iteration # 10 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6.0 secs total energy = -43.12301773 Ry Harris-Foulkes estimate = -43.12301775 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6.5 secs total energy = -43.12301774 Ry Harris-Foulkes estimate = -43.12301780 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6.9 secs total energy = -43.12301773 Ry Harris-Foulkes estimate = -43.12301775 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 7.4 secs total energy = -43.12301771 Ry Harris-Foulkes estimate = -43.12301773 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -43.12301768 Ry Harris-Foulkes estimate = -43.12301772 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -27.8000 -12.8530 -10.5718 -10.5718 -8.0073 highest occupied level (ev): -8.0073 ! total energy = -43.12301771 Ry Harris-Foulkes estimate = -43.12301772 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.17358204 Ry hartree contribution = 29.88182871 Ry xc contribution = -9.81279041 Ry ewald contribution = -6.03287397 Ry electric field correction = 0.01440000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000006 -0.00000007 0.11753844 atom 2 type 2 force = -0.00000006 0.00000007 -0.11753844 Total force = 0.166224 Total SCF correction = 0.000195 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.1230177103 Ry new trust radius = 0.1175384425 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) O 0.000000063 -0.000000070 -0.982461558 C -0.000000063 0.000000070 0.982461558 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Adding external electric field E field amplitude [Ha a.u.]: 1.0000E-03 Potential amp. 0.0180 Ry Total length 9.0000 bohr total cpu time spent up to now is 8.9 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 total cpu time spent up to now is 9.4 secs total energy = -43.07677514 Ry Harris-Foulkes estimate = -43.09327416 Ry estimated scf accuracy < 0.02933153 Ry iteration # 2 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -43.08043707 Ry Harris-Foulkes estimate = -43.08087293 Ry estimated scf accuracy < 0.00117402 Ry iteration # 3 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.0 total cpu time spent up to now is 10.4 secs total energy = -43.08060035 Ry Harris-Foulkes estimate = -43.08081405 Ry estimated scf accuracy < 0.00060094 Ry iteration # 4 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -43.08066536 Ry Harris-Foulkes estimate = -43.08067685 Ry estimated scf accuracy < 0.00005978 Ry iteration # 5 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -43.08065886 Ry Harris-Foulkes estimate = -43.08069780 Ry estimated scf accuracy < 0.00008943 Ry iteration # 6 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 11.8 secs total energy = -43.08067565 Ry Harris-Foulkes estimate = -43.08067568 Ry estimated scf accuracy < 0.00000050 Ry iteration # 7 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -43.08067584 Ry Harris-Foulkes estimate = -43.08067585 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -43.08067584 Ry Harris-Foulkes estimate = -43.08067584 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -29.7633 -12.8684 -11.7911 -11.7911 -7.7260 highest occupied level (ev): -7.7260 ! total energy = -43.08067584 Ry Harris-Foulkes estimate = -43.08067584 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.30746481 Ry hartree contribution = 31.81086010 Ry xc contribution = -10.06403890 Ry ewald contribution = -3.53396208 Ry electric field correction = 0.01392985 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000004 -0.00000004 -0.57554674 atom 2 type 2 force = -0.00000004 0.00000004 0.57554674 Total force = 0.813946 Total SCF correction = 0.000123 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.1230177103 Ry energy new = -43.0806758410 Ry CASE: energy _new > energy _old new trust radius = 0.0232066672 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) O 0.000000012 -0.000000014 -1.076793333 C -0.000000012 0.000000014 1.076793333 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Adding external electric field E field amplitude [Ha a.u.]: 1.0000E-03 Potential amp. 0.0180 Ry Total length 9.0000 bohr total cpu time spent up to now is 13.8 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 14.3 secs total energy = -43.12350353 Ry Harris-Foulkes estimate = -43.13471658 Ry estimated scf accuracy < 0.01996795 Ry iteration # 2 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -43.12620086 Ry Harris-Foulkes estimate = -43.12646599 Ry estimated scf accuracy < 0.00083041 Ry iteration # 3 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.30E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -43.12627892 Ry Harris-Foulkes estimate = -43.12648916 Ry estimated scf accuracy < 0.00069209 Ry iteration # 4 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -43.12631976 Ry Harris-Foulkes estimate = -43.12634949 Ry estimated scf accuracy < 0.00007920 Ry iteration # 5 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16.0 secs total energy = -43.12634298 Ry Harris-Foulkes estimate = -43.12639473 Ry estimated scf accuracy < 0.00020473 Ry iteration # 6 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -43.12634159 Ry Harris-Foulkes estimate = -43.12635549 Ry estimated scf accuracy < 0.00003311 Ry iteration # 7 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16.9 secs total energy = -43.12635022 Ry Harris-Foulkes estimate = -43.12635064 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.4 secs total energy = -43.12635015 Ry Harris-Foulkes estimate = -43.12635032 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -43.12635025 Ry Harris-Foulkes estimate = -43.12635026 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 18.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -28.1761 -12.8496 -10.7935 -10.7935 -7.9565 highest occupied level (ev): -7.9565 ! total energy = -43.12635026 Ry Harris-Foulkes estimate = -43.12635026 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.93151161 Ry hartree contribution = 30.23439301 Ry xc contribution = -9.85766028 Ry ewald contribution = -5.58587854 Ry electric field correction = 0.01430717 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.02344701 atom 2 type 2 force = 0.00000000 -0.00000000 -0.02344701 Total force = 0.033159 Total SCF correction = 0.000068 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.1230177103 Ry energy new = -43.1263502600 Ry CASE: energy _new < energy _old new trust radius = 0.0057829600 bohr new conv_thr = 0.0000000023 Ry ATOMIC_POSITIONS (bohr) O -0.000000001 0.000000001 -1.071010373 C 0.000000001 -0.000000001 1.071010373 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Adding external electric field E field amplitude [Ha a.u.]: 1.0000E-03 Potential amp. 0.0180 Ry Total length 9.0000 bohr total cpu time spent up to now is 18.9 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -43.12646412 Ry Harris-Foulkes estimate = -43.12649566 Ry estimated scf accuracy < 0.00005710 Ry iteration # 2 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -43.12647078 Ry Harris-Foulkes estimate = -43.12647336 Ry estimated scf accuracy < 0.00000423 Ry iteration # 3 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -43.12647134 Ry Harris-Foulkes estimate = -43.12647163 Ry estimated scf accuracy < 0.00000081 Ry iteration # 4 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 20.8 secs total energy = -43.12647144 Ry Harris-Foulkes estimate = -43.12647147 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -43.12647144 Ry Harris-Foulkes estimate = -43.12647149 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -28.2708 -12.8491 -10.8500 -10.8500 -7.9437 highest occupied level (ev): -7.9437 ! total energy = -43.12647146 Ry Harris-Foulkes estimate = -43.12647146 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.12453872 Ry hartree contribution = 30.32417392 Ry xc contribution = -9.86916882 Ry ewald contribution = -5.47122188 Ry electric field correction = 0.01428404 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00265915 atom 2 type 2 force = 0.00000000 -0.00000000 0.00265915 Total force = 0.003761 Total SCF correction = 0.000032 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.1263502600 Ry energy new = -43.1264714603 Ry CASE: energy _new < energy _old new trust radius = 0.0005890469 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (bohr) O 0.000000001 -0.000000001 -1.071599420 C -0.000000001 0.000000001 1.071599420 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Adding external electric field E field amplitude [Ha a.u.]: 1.0000E-03 Potential amp. 0.0180 Ry Total length 9.0000 bohr total cpu time spent up to now is 22.4 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -43.12647347 Ry Harris-Foulkes estimate = -43.12647383 Ry estimated scf accuracy < 0.00000065 Ry iteration # 2 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.5 secs total energy = -43.12647355 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 24.0 secs total energy = -43.12647355 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 0.00000002 Ry iteration # 4 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -43.12647356 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 5 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 24.9 secs total energy = -43.12647356 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 6 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -43.12647356 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 7 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.44E-12, avg # of iterations = 3.0 total cpu time spent up to now is 25.8 secs total energy = -43.12647356 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 8 ecut= 25.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.96E-12, avg # of iterations = 1.0 total cpu time spent up to now is 26.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -28.2611 -12.8491 -10.8442 -10.8442 -7.9450 highest occupied level (ev): -7.9450 ! total energy = -43.12647356 Ry Harris-Foulkes estimate = -43.12647356 Ry estimated scf accuracy < 7.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -58.10474695 Ry hartree contribution = 30.31492284 Ry xc contribution = -9.86797398 Ry ewald contribution = -5.48296186 Ry electric field correction = 0.01428640 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00005899 atom 2 type 2 force = -0.00000000 0.00000000 -0.00005899 Total force = 0.000083 Total SCF correction = 0.000019 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 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -43.1264735566 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 0.000000001 -0.000000001 -1.071599420 C -0.000000001 0.000000001 1.071599420 End final coordinates Writing output data file pwscf.save init_run : 1.36s CPU 1.41s WALL ( 1 calls) electrons : 18.38s CPU 22.01s WALL ( 5 calls) update_pot : 0.72s CPU 0.73s WALL ( 4 calls) forces : 1.28s CPU 1.48s WALL ( 5 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 1.21s CPU 1.22s WALL ( 49 calls) sum_band : 8.80s CPU 10.80s WALL ( 49 calls) v_of_rho : 2.05s CPU 2.08s WALL ( 53 calls) newd : 5.38s CPU 7.10s WALL ( 53 calls) mix_rho : 0.94s CPU 0.96s WALL ( 49 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 99 calls) cegterg : 1.11s CPU 1.13s WALL ( 49 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 49 calls) addusdens : 7.28s CPU 9.24s WALL ( 49 calls) Called by *egterg: h_psi : 0.92s CPU 0.93s WALL ( 173 calls) s_psi : 0.03s CPU 0.05s WALL ( 173 calls) g_psi : 0.02s CPU 0.01s WALL ( 123 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 167 calls) Called by h_psi: h_psi:pot : 0.92s CPU 0.92s WALL ( 173 calls) h_psi:calbec : 0.05s CPU 0.06s WALL ( 173 calls) vloc_psi : 0.80s CPU 0.81s WALL ( 173 calls) add_vuspsi : 0.07s CPU 0.05s WALL ( 173 calls) General routines calbec : 0.08s CPU 0.09s WALL ( 242 calls) fft : 3.34s CPU 3.42s WALL ( 475 calls) ffts : 0.09s CPU 0.07s WALL ( 102 calls) fftw : 0.67s CPU 0.65s WALL ( 1693 calls) interpolate : 0.95s CPU 0.95s WALL ( 102 calls) PWSCF : 22.53s CPU 26.60s WALL This run was terminated on: 10:15: 6 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=