Program PWSCF v.4.2.1 starts on 3May2011 at 19:23:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors 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 Waiting for input... gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 125 npp = 125 ncplane = 15625 Planes per process (smooth): nr3s= 90 npps= 90 ncplanes= 8100 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 125 9925 652101 90 4939 230409 1237 28763 bravais-lattice index = 2 lattice parameter (a_0) = 30.0000 a.u. unit-cell volume = 6750.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE (1434) EXX-fraction = 0.00 nstep = 50 celldm(1)= 30.000000 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 a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for N read from file N.pbe-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1085 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 N 5.00 14.00700 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.0195272 0.0195272 0.0195272 ) 2 N tau( 2) = ( -0.0195272 -0.0195272 -0.0195272 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 N tau( 1) = ( -0.0195272 0.0585815 -0.0195272 ) 2 N tau( 2) = ( 0.0195272 -0.0585815 0.0195272 ) number of k points= 1 gaussian broad. (Ry)= 0.0010 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 7295.1252 ( 326051 G-vectors) FFT grid: (125,125,125) G cutoff = 3647.5626 ( 115205 G-vectors) smooth grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.98 Mb ( 14382, 9) NL pseudopotentials 3.51 Mb ( 14382, 16) Each V/rho on FFT grid 29.80 Mb (1953125) Each G-vector array 2.49 Mb ( 326051) G-vector shells 0.02 Mb ( 2433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.95 Mb ( 14382, 36) Each subspace H/S matrix 0.01 Mb ( 36, 36) Each matrix 0.00 Mb ( 16, 9) Arrays for rho mixing 238.42 Mb (1953125, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000179 starting charge 9.99999, renormalised to 10.00000 negative rho (up, down): 0.179E-03 0.000E+00 Starting wfc are 8 atomic + 1 random wfc total cpu time spent up to now is 8.12 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 0.172E-03 0.000E+00 total cpu time spent up to now is 17.11 secs total energy = -40.01696188 Ry Harris-Foulkes estimate = -40.07717638 Ry estimated scf accuracy < 0.17578620 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 1.0 negative rho (up, down): 0.451E-03 0.000E+00 total cpu time spent up to now is 25.28 secs total energy = -39.99691057 Ry Harris-Foulkes estimate = -40.02537836 Ry estimated scf accuracy < 0.05291764 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.0 negative rho (up, down): 0.438E-03 0.000E+00 total cpu time spent up to now is 33.77 secs total energy = -40.00490946 Ry Harris-Foulkes estimate = -40.00647958 Ry estimated scf accuracy < 0.00344317 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 6.0 negative rho (up, down): 0.398E-03 0.000E+00 total cpu time spent up to now is 42.63 secs total energy = -40.00506146 Ry Harris-Foulkes estimate = -40.00577942 Ry estimated scf accuracy < 0.00122200 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.0 negative rho (up, down): 0.321E-03 0.000E+00 total cpu time spent up to now is 51.06 secs total energy = -40.00527667 Ry Harris-Foulkes estimate = -40.00527628 Ry estimated scf accuracy < 0.00000452 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 2.0 negative rho (up, down): 0.263E-03 0.000E+00 total cpu time spent up to now is 59.47 secs total energy = -40.00527744 Ry Harris-Foulkes estimate = -40.00527754 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.0 negative rho (up, down): 0.179E-03 0.000E+00 total cpu time spent up to now is 67.15 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -28.8152 -13.0981 -11.7485 -11.7485 -9.9861 -1.5687 -1.5687 -0.4645 1.1865 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -6.3003 ev ! total energy = -40.00527749 Ry Harris-Foulkes estimate = -40.00527753 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -80.20816105 Ry hartree contribution = 41.01394964 Ry xc contribution = -10.23100758 Ry ewald contribution = 9.41994149 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.179E-03 0.000E+00 atom 1 type 1 force = 0.14643765 0.14643723 0.14643758 atom 2 type 1 force = -0.14643765 -0.14643723 -0.14643758 Total force = 0.358697 Total SCF correction = 0.000729 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -40.0052774944 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) N 0.418017968 0.418017655 0.418017913 N -0.418017968 -0.418017655 -0.418017913 Writing output data file pwscf.save Check: negative starting charge= -0.000179 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000171 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 79.52 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 13.0 negative rho (up, down): 0.186E-03 0.000E+00 total cpu time spent up to now is 90.17 secs total energy = -39.73263217 Ry Harris-Foulkes estimate = -39.77624823 Ry estimated scf accuracy < 0.12397397 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 1.0 negative rho (up, down): 0.376E-03 0.000E+00 total cpu time spent up to now is 98.34 secs total energy = -39.72545711 Ry Harris-Foulkes estimate = -39.73907008 Ry estimated scf accuracy < 0.03011931 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 4.0 negative rho (up, down): 0.448E-03 0.000E+00 total cpu time spent up to now is 106.84 secs total energy = -39.73217059 Ry Harris-Foulkes estimate = -39.73246421 Ry estimated scf accuracy < 0.00235085 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.0 negative rho (up, down): 0.450E-03 0.000E+00 total cpu time spent up to now is 115.27 secs total energy = -39.73238286 Ry Harris-Foulkes estimate = -39.73259023 Ry estimated scf accuracy < 0.00149952 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 negative rho (up, down): 0.369E-03 0.000E+00 total cpu time spent up to now is 123.45 secs total energy = -39.73241471 Ry Harris-Foulkes estimate = -39.73257099 Ry estimated scf accuracy < 0.00044736 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 1.0 negative rho (up, down): 0.279E-03 0.000E+00 total cpu time spent up to now is 131.64 secs total energy = -39.73245919 Ry Harris-Foulkes estimate = -39.73246307 Ry estimated scf accuracy < 0.00000753 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 4.0 negative rho (up, down): 0.223E-03 0.000E+00 total cpu time spent up to now is 140.35 secs total energy = -39.73246561 Ry Harris-Foulkes estimate = -39.73246673 Ry estimated scf accuracy < 0.00000424 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 1.0 negative rho (up, down): 0.189E-03 0.000E+00 total cpu time spent up to now is 148.55 secs total energy = -39.73246541 Ry Harris-Foulkes estimate = -39.73246583 Ry estimated scf accuracy < 0.00000092 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 2.0 negative rho (up, down): 0.147E-03 0.000E+00 total cpu time spent up to now is 156.22 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -23.5512 -15.4838 -9.7012 -9.3606 -9.3606 -4.7384 -4.7384 -0.4971 0.8232 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.2568 ev ! total energy = -39.73246550 Ry Harris-Foulkes estimate = -39.73246554 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -68.65067051 Ry hartree contribution = 35.40270385 Ry xc contribution = -9.59031201 Ry ewald contribution = 3.10581317 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.147E-03 0.000E+00 atom 1 type 1 force = -0.33985369 -0.33985423 -0.33985360 atom 2 type 1 force = 0.33985369 0.33985423 0.33985360 Total force = 0.832468 Total SCF correction = 0.000651 number of scf cycles = 2 number of bfgs steps = 1 energy old = -40.0052774944 Ry energy new = -39.7324655005 Ry CASE: energy _new > energy _old new trust radius = 0.1419999784 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) N 0.340677098 0.340677009 0.340677083 N -0.340677098 -0.340677009 -0.340677083 Writing output data file pwscf.save Check: negative starting charge= -0.000171 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000182 negative rho (up, down): 0.267E-03 0.000E+00 total cpu time spent up to now is 168.58 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.0 negative rho (up, down): 0.242E-03 0.000E+00 total cpu time spent up to now is 178.79 secs total energy = -39.99530454 Ry Harris-Foulkes estimate = -40.01197976 Ry estimated scf accuracy < 0.04804300 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 1.0 negative rho (up, down): 0.443E-03 0.000E+00 total cpu time spent up to now is 186.95 secs total energy = -39.99078254 Ry Harris-Foulkes estimate = -39.99738207 Ry estimated scf accuracy < 0.01274902 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 negative rho (up, down): 0.370E-03 0.000E+00 total cpu time spent up to now is 195.45 secs total energy = -39.99350721 Ry Harris-Foulkes estimate = -39.99369973 Ry estimated scf accuracy < 0.00067413 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 2.0 negative rho (up, down): 0.406E-03 0.000E+00 total cpu time spent up to now is 203.80 secs total energy = -39.99357235 Ry Harris-Foulkes estimate = -39.99362218 Ry estimated scf accuracy < 0.00020486 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 negative rho (up, down): 0.309E-03 0.000E+00 total cpu time spent up to now is 211.99 secs total energy = -39.99358629 Ry Harris-Foulkes estimate = -39.99358773 Ry estimated scf accuracy < 0.00000620 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 2.0 negative rho (up, down): 0.256E-03 0.000E+00 total cpu time spent up to now is 220.38 secs total energy = -39.99358681 Ry Harris-Foulkes estimate = -39.99358783 Ry estimated scf accuracy < 0.00000197 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.0 negative rho (up, down): 0.219E-03 0.000E+00 total cpu time spent up to now is 228.73 secs total energy = -39.99358722 Ry Harris-Foulkes estimate = -39.99358737 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 1.0 negative rho (up, down): 0.176E-03 0.000E+00 total cpu time spent up to now is 236.21 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -27.1184 -13.8127 -10.8920 -10.8920 -9.9397 -2.7177 -2.7177 -0.4766 1.1547 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.8999 ev ! total energy = -39.99358716 Ry Harris-Foulkes estimate = -39.99358723 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -76.34257587 Ry hartree contribution = 39.12958996 Ry xc contribution = -9.99523300 Ry ewald contribution = 7.21463175 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.176E-03 0.000E+00 atom 1 type 1 force = -0.17140600 -0.17140594 -0.17140599 atom 2 type 1 force = 0.17140600 0.17140594 0.17140599 Total force = 0.419857 Total SCF correction = 0.001049 number of scf cycles = 3 number of bfgs steps = 1 energy old = -40.0052774944 Ry energy new = -39.9935871599 Ry CASE: energy _new > energy _old new trust radius = 0.0687590558 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) N 0.324854427 0.324854384 0.324854419 N -0.324854427 -0.324854384 -0.324854419 Writing output data file pwscf.save Check: negative starting charge= -0.000182 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000184 negative rho (up, down): 0.194E-03 0.000E+00 total cpu time spent up to now is 248.59 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.191E-03 0.000E+00 total cpu time spent up to now is 257.92 secs total energy = -40.01346497 Ry Harris-Foulkes estimate = -40.01511212 Ry estimated scf accuracy < 0.00451485 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 1.0 negative rho (up, down): 0.266E-03 0.000E+00 total cpu time spent up to now is 266.10 secs total energy = -40.01306384 Ry Harris-Foulkes estimate = -40.01368022 Ry estimated scf accuracy < 0.00114720 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 2.0 negative rho (up, down): 0.237E-03 0.000E+00 total cpu time spent up to now is 274.61 secs total energy = -40.01333105 Ry Harris-Foulkes estimate = -40.01334768 Ry estimated scf accuracy < 0.00006358 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-07, avg # of iterations = 2.0 negative rho (up, down): 0.275E-03 0.000E+00 total cpu time spent up to now is 282.96 secs total energy = -40.01333629 Ry Harris-Foulkes estimate = -40.01333868 Ry estimated scf accuracy < 0.00001825 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 1.0 negative rho (up, down): 0.180E-03 0.000E+00 total cpu time spent up to now is 290.46 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -27.9817 -13.4442 -11.3121 -11.3121 -9.9692 -2.1507 -2.1507 -0.4719 1.1721 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -6.1028 ev ! total energy = -40.01333725 Ry Harris-Foulkes estimate = -40.01333724 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -78.27180018 Ry hartree contribution = 40.06957678 Ry xc contribution = -10.11071769 Ry ewald contribution = 8.29960383 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.180E-03 0.000E+00 atom 1 type 1 force = -0.03934524 -0.03934713 -0.03934520 atom 2 type 1 force = 0.03934524 0.03934713 0.03934520 Total force = 0.096377 Total SCF correction = 0.000440 number of scf cycles = 4 number of bfgs steps = 1 energy old = -40.0052774944 Ry energy new = -40.0133372543 Ry CASE: energy _new < energy _old new trust radius = 0.0145620375 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) N 0.321708780 0.321707910 0.321708781 N -0.321708780 -0.321707910 -0.321708781 Writing output data file pwscf.save Check: negative starting charge= -0.000184 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000183 negative rho (up, down): 0.181E-03 0.000E+00 total cpu time spent up to now is 302.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.181E-03 0.000E+00 total cpu time spent up to now is 311.64 secs total energy = -40.01414806 Ry Harris-Foulkes estimate = -40.01422516 Ry estimated scf accuracy < 0.00020975 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 1.0 negative rho (up, down): 0.184E-03 0.000E+00 total cpu time spent up to now is 319.81 secs total energy = -40.01413093 Ry Harris-Foulkes estimate = -40.01415867 Ry estimated scf accuracy < 0.00005201 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 2.0 negative rho (up, down): 0.183E-03 0.000E+00 total cpu time spent up to now is 328.25 secs total energy = -40.01414275 Ry Harris-Foulkes estimate = -40.01414341 Ry estimated scf accuracy < 0.00000288 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 2.0 negative rho (up, down): 0.184E-03 0.000E+00 total cpu time spent up to now is 336.64 secs total energy = -40.01414298 Ry Harris-Foulkes estimate = -40.01414310 Ry estimated scf accuracy < 0.00000078 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-09, avg # of iterations = 2.0 negative rho (up, down): 0.179E-03 0.000E+00 total cpu time spent up to now is 344.24 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -28.1574 -13.3709 -11.4011 -11.4011 -9.9742 -2.0314 -2.0314 -0.4700 1.1760 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -6.1438 ev ! total energy = -40.01414303 Ry Harris-Foulkes estimate = -40.01414303 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -78.67134782 Ry hartree contribution = 40.26418360 Ry xc contribution = -10.13514295 Ry ewald contribution = 8.52816414 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.179E-03 0.000E+00 atom 1 type 1 force = -0.00557802 -0.00557811 -0.00557802 atom 2 type 1 force = 0.00557802 0.00557811 0.00557802 Total force = 0.013663 Total SCF correction = 0.000315 number of scf cycles = 5 number of bfgs steps = 2 energy old = -40.0133372543 Ry energy new = -40.0141430319 Ry CASE: energy _new < energy _old new trust radius = 0.0024054803 bohr new conv_thr = 0.0000000558 Ry ATOMIC_POSITIONS (angstrom) N 0.321189119 0.321188224 0.321189119 N -0.321189119 -0.321188224 -0.321189119 Writing output data file pwscf.save Check: negative starting charge= -0.000183 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000183 negative rho (up, down): 0.180E-03 0.000E+00 total cpu time spent up to now is 356.62 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 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 = 6.37E-08, avg # of iterations = 1.0 negative rho (up, down): 0.180E-03 0.000E+00 total cpu time spent up to now is 367.94 secs total energy = -40.01415850 Ry Harris-Foulkes estimate = -40.01416074 Ry estimated scf accuracy < 0.00000608 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-08, avg # of iterations = 1.0 negative rho (up, down): 0.180E-03 0.000E+00 total cpu time spent up to now is 376.11 secs total energy = -40.01415802 Ry Harris-Foulkes estimate = -40.01415882 Ry estimated scf accuracy < 0.00000151 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 negative rho (up, down): 0.180E-03 0.000E+00 total cpu time spent up to now is 384.53 secs total energy = -40.01415836 Ry Harris-Foulkes estimate = -40.01415837 Ry estimated scf accuracy < 0.00000008 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 1.0 negative rho (up, down): 0.179E-03 0.000E+00 total cpu time spent up to now is 392.04 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14382 PWs) bands (ev): -28.1870 -13.3585 -11.4159 -11.4159 -9.9749 -2.0113 -2.0113 -0.4696 1.1766 occupation numbers 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -6.1507 ev ! total energy = -40.01415836 Ry Harris-Foulkes estimate = -40.01415836 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -78.73789069 Ry hartree contribution = 40.29660582 Ry xc contribution = -10.13922788 Ry ewald contribution = 8.56635440 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.179E-03 0.000E+00 atom 1 type 1 force = 0.00028821 0.00028813 0.00028821 atom 2 type 1 force = -0.00028821 -0.00028813 -0.00028821 Total force = 0.000706 Total SCF correction = 0.000083 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 6 scf cycles and 3 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -40.0141583591 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) N 0.321189119 0.321188224 0.321189119 N -0.321189119 -0.321188224 -0.321189119 End final coordinates Writing output data file pwscf.save init_run : 7.47s CPU 7.98s WALL ( 1 calls) electrons : 301.32s CPU 322.04s WALL ( 6 calls) update_pot : 22.29s CPU 23.71s WALL ( 5 calls) forces : 32.62s CPU 34.42s WALL ( 6 calls) Called by init_run: wfcinit : 0.39s CPU 0.41s WALL ( 1 calls) potinit : 3.94s CPU 4.24s WALL ( 1 calls) Called by electrons: c_bands : 43.52s CPU 45.05s WALL ( 39 calls) sum_band : 71.68s CPU 75.36s WALL ( 39 calls) v_of_rho : 133.77s CPU 143.04s WALL ( 44 calls) v_h : 11.45s CPU 12.52s WALL ( 44 calls) v_xc : 138.95s CPU 148.34s WALL ( 50 calls) newd : 41.67s CPU 47.00s WALL ( 44 calls) mix_rho : 16.84s CPU 17.57s WALL ( 39 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.53s WALL ( 79 calls) regterg : 42.85s CPU 44.30s WALL ( 39 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls) addusdens : 32.29s CPU 33.74s WALL ( 39 calls) Called by *egterg: h_psi : 40.86s CPU 41.90s WALL ( 140 calls) s_psi : 0.23s CPU 0.23s WALL ( 140 calls) g_psi : 0.20s CPU 0.21s WALL ( 100 calls) rdiaghg : 0.03s CPU 0.04s WALL ( 133 calls) regterg:over : 0.54s CPU 0.54s WALL ( 100 calls) regterg:upda : 0.39s CPU 0.38s WALL ( 100 calls) regterg:last : 0.19s CPU 0.19s WALL ( 43 calls) Called by h_psi: h_psi:vloc : 40.18s CPU 41.23s WALL ( 140 calls) h_psi:vnl : 0.59s CPU 0.59s WALL ( 140 calls) add_vuspsi : 0.22s CPU 0.22s WALL ( 140 calls) General routines calbec : 0.54s CPU 0.54s WALL ( 203 calls) cft3s : 204.99s CPU 213.16s WALL ( 2113 calls) interpolate : 24.91s CPU 27.42s WALL ( 83 calls) davcio : 0.00s CPU 0.05s WALL ( 38 calls) Parallel routines PWSCF : 6m12.40s CPU time, 6m37.98s WALL time This run was terminated on: 19:30:30 3May2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=