Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:17 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.php Serial version 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... Reading input from standard input file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 481 198643 107943 14943 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 6399.0000 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 1.896000 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 1.896000 ) 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 0.527426 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/sclauzero/Codes/espresso/SVN/serial/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 PseudoPot. # 3 for O read from file: /home/sclauzero/Codes/espresso/SVN/serial/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 atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 ) 2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 ) 3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 ) 5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 ) 6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 ) 7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 ) 8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000 Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46) NL pseudopotentials 19.40 Mb ( 13525, 94) Each V/rho on FFT grid 6.59 Mb ( 432000) Each G-vector array 1.52 Mb ( 198643) G-vector shells 0.08 Mb ( 11097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.97 Mb ( 13525, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.07 Mb ( 94, 46) Arrays for rho mixing 52.73 Mb ( 432000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002638 starting charge 75.99948, renormalised to 76.00000 negative rho (up, down): 0.264E-02 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 4 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 5 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 6 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 7 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 8 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 N of occupied +U levels = 60.0000000 --- exit write_ns --- Beta functions used for LDA+U Projector Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 134.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 8.87323 eigenvalues: 0.865 0.891 0.891 0.895 0.895 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 atom 4 Tr[ns(na)] = 8.87091 eigenvalues: 0.865 0.890 0.891 0.895 0.895 eigenvectors: 0.998 0.002 0.000 0.000 0.000 0.002 0.998 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 -0.001 0.000 0.000 0.000 -0.001 0.890 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 atom 5 Tr[ns(na)] = 8.85173 eigenvalues: 0.861 0.886 0.889 0.894 0.895 eigenvectors: 0.984 0.015 0.000 0.001 0.000 0.015 0.984 0.000 0.001 0.000 0.000 0.000 1.000 0.000 0.000 0.001 0.001 0.000 0.999 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.862 0.003 0.000 0.001 0.000 0.003 0.886 0.000 0.000 0.000 0.000 0.000 0.889 0.000 0.000 0.001 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.895 atom 6 Tr[ns(na)] = 8.22818 eigenvalues: 0.702 0.818 0.823 0.880 0.891 eigenvectors: 0.579 0.000 0.000 0.421 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.421 0.000 0.000 0.579 0.000 0.000 1.000 0.000 0.000 0.000 occupations: 0.777 0.000 0.000 0.088 0.000 0.000 0.823 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.088 0.000 0.000 0.805 0.000 0.000 0.000 0.000 0.000 0.818 atom 7 Tr[ns(na)] = 8.85173 eigenvalues: 0.861 0.886 0.889 0.894 0.895 eigenvectors: 0.984 0.015 0.000 0.001 0.000 0.015 0.984 0.000 0.001 0.000 0.000 0.000 1.000 0.000 0.000 0.001 0.001 0.000 0.999 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.862 -0.003 0.000 0.001 0.000 -0.003 0.886 0.000 0.000 0.000 0.000 0.000 0.889 0.000 0.000 0.001 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.895 atom 8 Tr[ns(na)] = 8.87091 eigenvalues: 0.865 0.890 0.891 0.895 0.895 eigenvectors: 0.998 0.002 0.000 0.000 0.000 0.002 0.998 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 0.001 0.000 0.000 0.000 0.001 0.890 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 N of occupied +U levels = 52.5466742 --- exit write_ns --- negative rho (up, down): 0.321E-02 0.000E+00 total cpu time spent up to now is 13.9 secs total energy = -441.86439275 Ry Harris-Foulkes estimate = -442.48834370 Ry estimated scf accuracy < 1.01547967 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.0 negative rho (up, down): 0.464E-02 0.000E+00 total cpu time spent up to now is 22.7 secs total energy = -440.94506860 Ry Harris-Foulkes estimate = -443.36445194 Ry estimated scf accuracy < 12.25644725 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 5.5 negative rho (up, down): 0.499E-02 0.000E+00 total cpu time spent up to now is 31.2 secs total energy = -442.30896771 Ry Harris-Foulkes estimate = -442.59305282 Ry estimated scf accuracy < 0.77992648 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.0 negative rho (up, down): 0.373E-02 0.000E+00 total cpu time spent up to now is 38.4 secs total energy = -442.39106779 Ry Harris-Foulkes estimate = -442.41081755 Ry estimated scf accuracy < 0.09347070 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.0 negative rho (up, down): 0.358E-02 0.000E+00 total cpu time spent up to now is 46.1 secs total energy = -442.39003022 Ry Harris-Foulkes estimate = -442.39962737 Ry estimated scf accuracy < 0.03863254 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.0 negative rho (up, down): 0.352E-02 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -442.39233627 Ry Harris-Foulkes estimate = -442.39374459 Ry estimated scf accuracy < 0.00475256 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.25E-06, avg # of iterations = 4.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 61.0 secs total energy = -442.39290022 Ry Harris-Foulkes estimate = -442.39305435 Ry estimated scf accuracy < 0.00081995 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -442.39297117 Ry Harris-Foulkes estimate = -442.39302929 Ry estimated scf accuracy < 0.00018681 Ry iteration # 9 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -442.39300535 Ry Harris-Foulkes estimate = -442.39301014 Ry estimated scf accuracy < 0.00002583 Ry iteration # 10 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 83.0 secs total energy = -442.39300957 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 0.00000307 Ry iteration # 11 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 90.5 secs total energy = -442.39301007 Ry Harris-Foulkes estimate = -442.39301007 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.5 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 98.9 secs total energy = -442.39301010 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 106.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 8.69622 eigenvalues: 0.851 0.867 0.870 0.880 0.880 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.851 0.000 0.000 0.000 0.000 0.000 0.867 0.000 0.000 0.000 0.000 0.000 0.870 0.000 0.000 0.000 0.000 0.000 0.880 0.000 0.000 0.000 0.000 0.000 0.880 atom 4 Tr[ns(na)] = 8.70222 eigenvalues: 0.849 0.868 0.871 0.882 0.882 eigenvectors: 0.974 0.026 0.000 0.000 0.000 0.026 0.973 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.849 0.003 0.000 0.000 0.000 0.003 0.867 0.000 0.000 0.000 0.000 0.000 0.871 0.000 0.000 0.000 0.000 0.000 0.882 0.000 0.000 0.000 0.000 0.000 0.882 atom 5 Tr[ns(na)] = 8.65030 eigenvalues: 0.846 0.859 0.865 0.877 0.878 eigenvectors: 0.908 0.091 0.000 0.002 0.000 0.089 0.907 0.000 0.005 0.000 0.000 0.000 0.995 0.000 0.005 0.003 0.003 0.000 0.994 0.000 0.000 0.000 0.005 0.000 0.995 occupations: 0.847 -0.004 0.000 0.001 0.000 -0.004 0.858 0.000 0.001 0.000 0.000 0.000 0.865 0.000 0.001 0.001 0.001 0.000 0.877 0.000 0.000 0.000 0.001 0.000 0.878 atom 6 Tr[ns(na)] = 8.47589 eigenvalues: 0.803 0.840 0.846 0.870 0.879 eigenvectors: 0.576 0.000 0.000 0.424 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.424 0.000 0.000 0.576 0.000 0.000 1.000 0.000 0.000 0.000 occupations: 0.832 0.000 0.000 0.033 0.000 0.000 0.846 0.000 0.000 0.000 0.000 0.000 0.879 0.000 0.000 0.033 0.000 0.000 0.842 0.000 0.000 0.000 0.000 0.000 0.840 atom 7 Tr[ns(na)] = 8.65030 eigenvalues: 0.846 0.859 0.865 0.877 0.878 eigenvectors: 0.908 0.091 0.000 0.002 0.000 0.089 0.907 0.000 0.005 0.000 0.000 0.000 0.995 0.000 0.005 0.003 0.003 0.000 0.994 0.000 0.000 0.000 0.005 0.000 0.995 occupations: 0.847 0.004 0.000 0.001 0.000 0.004 0.858 0.000 -0.001 0.000 0.000 0.000 0.865 0.000 -0.001 0.001 -0.001 0.000 0.877 0.000 0.000 0.000 -0.001 0.000 0.878 atom 8 Tr[ns(na)] = 8.70222 eigenvalues: 0.849 0.868 0.871 0.882 0.882 eigenvectors: 0.974 0.026 0.000 0.000 0.000 0.026 0.973 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.849 -0.003 0.000 0.000 0.000 -0.003 0.867 0.000 0.000 0.000 0.000 0.000 0.871 0.000 0.000 0.000 0.000 0.000 0.882 0.000 0.000 0.000 0.000 0.000 0.882 N of occupied +U levels = 51.8771518 --- exit write_ns --- k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev): -28.5820 -14.3437 -12.0787 -11.4700 -11.4240 -10.4289 -9.3212 -8.8962 -8.8721 -8.7574 -8.2171 -7.6570 -7.2652 -7.2525 -7.0149 -6.9992 -6.0280 -5.9563 -5.9544 -5.9525 -5.9421 -5.9379 -5.8721 -5.6581 -5.6568 -5.5630 -5.5621 -5.4955 -5.4530 -5.2740 -5.1831 -5.1830 -4.9075 -4.7676 -4.4872 -4.4698 -4.4416 -3.9376 -3.4208 -2.6168 -2.0088 -1.1303 0.2730 0.5143 0.8653 0.9595 k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev): -28.5819 -14.3437 -12.0783 -11.4691 -11.4234 -10.3834 -9.3205 -9.1996 -8.8949 -8.7573 -7.7958 -7.4282 -7.3474 -7.3047 -6.8325 -6.7784 -6.5979 -6.2559 -6.2369 -5.9630 -5.9616 -5.9313 -5.9286 -5.6629 -5.6617 -5.5595 -5.5583 -5.2704 -5.2167 -5.1832 -5.1829 -5.0520 -4.9761 -4.6526 -4.5564 -4.5011 -4.4628 -4.1441 -3.4784 -2.1102 -2.0025 -0.9656 0.1046 0.3956 0.5741 0.6360 the Fermi energy is -3.5762 ev ! total energy = -442.39301010 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -655.66215631 Ry hartree contribution = 355.88230517 Ry xc contribution = -71.83064257 Ry ewald contribution = -71.55550928 Ry Hubbard energy = 0.77233314 Ry smearing contrib. (-TS) = 0.00065975 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.01272806 0.00000000 0.00000000 atom 2 type 3 force = 0.00859197 0.00000000 0.00000000 atom 3 type 1 force = -0.00232688 0.00000000 0.00000000 atom 4 type 1 force = -0.00328607 0.00000000 0.00347730 atom 5 type 1 force = 0.00285130 0.00000000 -0.01736199 atom 6 type 1 force = -0.01812360 0.00000000 0.00000000 atom 7 type 1 force = 0.00285130 0.00000000 0.01736199 atom 8 type 1 force = -0.00328607 0.00000000 -0.00347730 Total force = 0.035137 Total SCF correction = 0.000243 Writing output data file AuwireU_CO.save init_run : 5.83s CPU 5.94s WALL ( 1 calls) electrons : 98.18s CPU 100.61s WALL ( 1 calls) forces : 3.80s CPU 3.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.12s WALL ( 1 calls) potinit : 0.70s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 52.84s CPU 54.30s WALL ( 13 calls) sum_band : 26.20s CPU 26.74s WALL ( 13 calls) v_of_rho : 0.63s CPU 0.64s WALL ( 14 calls) newd : 18.48s CPU 18.86s WALL ( 14 calls) mix_rho : 0.72s CPU 0.73s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.80s WALL ( 82 calls) cegterg : 51.01s CPU 52.31s WALL ( 26 calls) Called by *egterg: h_psi : 40.93s CPU 41.10s WALL ( 104 calls) s_psi : 2.64s CPU 2.66s WALL ( 104 calls) g_psi : 0.52s CPU 0.53s WALL ( 76 calls) cdiaghg : 0.48s CPU 0.47s WALL ( 102 calls) Called by h_psi: add_vuspsi : 2.65s CPU 2.65s WALL ( 104 calls) General routines calbec : 4.71s CPU 4.73s WALL ( 158 calls) fft : 1.61s CPU 1.61s WALL ( 124 calls) ffts : 0.21s CPU 0.21s WALL ( 27 calls) fftw : 38.93s CPU 39.07s WALL ( 7186 calls) interpolate : 0.64s CPU 0.65s WALL ( 27 calls) davcio : 0.00s CPU 0.30s WALL ( 108 calls) Hubbard U routines new_ns : 1.27s CPU 1.34s WALL ( 13 calls) PWSCF : 1m48.02s CPU 1m50.68s WALL This run was terminated on: 11: 7: 7 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=