Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:43:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 1066.5000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 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 = LDA ( 1 1 0 0 0 0) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000 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 0.316000 ) 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 3.164557 ) PseudoPot. # 1 for Au read from file: /scratch/scitas/nvarini/espresso_trunk_svn/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 atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 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 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 13 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000 k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000 k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000 k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000 k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000 k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000 k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000 k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000 k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000 k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000 k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000 k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000 Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20) Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15) Estimated max dynamical RAM per process > 26.13MB Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 negative rho (up, down): 8.095E-06 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 1 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 = 10.000000 --- exit write_ns --- Beta functions used for LDA+U Projector Starting wfc are 9 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.92359 eigenvalues: 0.870 0.897 0.897 0.899 0.899 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.393 0.607 0.000 0.000 0.000 0.607 0.393 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.870 -0.000 0.000 0.000 0.000 -0.000 0.899 -0.000 0.000 0.000 0.000 -0.000 0.899 0.000 0.000 0.000 0.000 0.000 0.897 -0.000 0.000 0.000 0.000 -0.000 0.897 N of occupied +U levels = 8.923585 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.94E-05, avg # of iterations = 3.4 negative rho (up, down): 7.503E-06 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -66.53185731 Ry Harris-Foulkes estimate = -66.52460310 Ry estimated scf accuracy < 0.01106104 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 negative rho (up, down): 8.381E-06 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -66.53576205 Ry Harris-Foulkes estimate = -66.53576184 Ry estimated scf accuracy < 0.00081146 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.38E-06, avg # of iterations = 2.3 negative rho (up, down): 7.710E-06 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -66.53576197 Ry Harris-Foulkes estimate = -66.53576598 Ry estimated scf accuracy < 0.00012221 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.6 negative rho (up, down): 7.770E-06 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -66.53579237 Ry Harris-Foulkes estimate = -66.53581133 Ry estimated scf accuracy < 0.00008965 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 8.15E-07, avg # of iterations = 1.0 negative rho (up, down): 8.043E-06 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -66.53579788 Ry Harris-Foulkes estimate = -66.53579842 Ry estimated scf accuracy < 0.00001467 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 negative rho (up, down): 7.936E-06 0.000E+00 total cpu time spent up to now is 4.5 secs total energy = -66.53579994 Ry Harris-Foulkes estimate = -66.53579997 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.0 negative rho (up, down): 7.900E-06 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -66.53579994 Ry Harris-Foulkes estimate = -66.53580001 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.0 negative rho (up, down): 7.893E-06 0.000E+00 total cpu time spent up to now is 5.5 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.74678 eigenvalues: 0.848 0.881 0.881 0.881 0.882 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.497 0.503 0.000 0.000 0.000 0.503 0.497 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: 0.848 -0.000 0.000 0.000 0.000 -0.000 0.881 -0.000 0.000 0.000 0.000 -0.000 0.881 0.000 0.000 0.000 0.000 0.000 0.881 -0.000 0.000 0.000 0.000 -0.000 0.882 N of occupied +U levels = 8.746778 --- exit write_ns --- k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev): -10.1167 -6.4730 -6.4725 -5.6176 -4.8172 -4.8172 -0.1583 -0.1583 1.7481 3.0088 k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev): -10.0328 -6.4634 -6.4629 -5.5926 -4.8976 -4.8976 -0.0796 -0.0796 1.7849 3.0455 k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev): -9.7839 -6.4348 -6.4344 -5.5176 -5.1215 -5.1215 0.1424 0.1424 1.8953 3.1554 k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev): -9.3763 -6.3889 -6.3886 -5.4482 -5.4482 -5.3922 0.4764 0.4764 2.0793 3.3388 k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev): -8.8235 -6.3287 -6.3282 -5.8334 -5.8334 -5.2146 0.8933 0.8933 2.3373 3.5955 k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev): -8.1463 -6.2578 -6.2570 -6.2403 -6.2403 -4.9781 1.3740 1.3740 2.6695 3.9257 k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev): -7.3842 -6.6423 -6.6423 -6.1791 -6.1786 -4.6646 1.9085 1.9085 3.0767 4.3295 k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev): -7.0170 -7.0170 -6.6062 -6.0984 -6.0979 -4.2301 2.4921 2.4921 3.5598 4.8070 k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev): -7.3490 -7.3490 -6.0203 -6.0193 -5.9193 -3.5984 3.1213 3.1213 4.1205 5.3583 k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev): -7.6274 -7.6274 -5.9496 -5.9482 -5.4097 -2.7196 3.7904 3.7904 4.7602 5.9835 k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev): -7.8435 -7.8435 -5.8920 -5.8905 -5.0743 -1.6438 4.4843 4.4843 5.4172 5.5842 k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev): -7.9905 -7.9905 -5.8514 -5.8491 -4.8706 -0.4844 4.2017 5.1580 5.1580 6.2997 k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev): -8.0648 -8.0648 -5.8301 -5.8273 -4.7742 0.5214 3.1359 5.6619 5.6619 7.1837 the Fermi energy is -4.6504 ev ! total energy = -66.53579997 Ry Harris-Foulkes estimate = -66.53579997 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -93.67408746 Ry hartree contribution = 51.34228015 Ry xc contribution = -10.31341215 Ry ewald contribution = -14.01207428 Ry Hubbard energy = 0.12065044 Ry smearing contrib. (-TS) = 0.00084333 Ry convergence has been achieved in 8 iterations Writing output data file AuwireU.save init_run : 0.74s CPU 0.77s WALL ( 1 calls) electrons : 4.33s CPU 4.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.12s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 2.83s CPU 2.86s WALL ( 9 calls) sum_band : 1.11s CPU 1.27s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.33s CPU 0.48s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 364 calls) cegterg : 2.55s CPU 2.58s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 117 calls) addusdens : 0.42s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 2.19s CPU 2.22s WALL ( 443 calls) s_psi : 0.04s CPU 0.04s WALL ( 443 calls) g_psi : 0.03s CPU 0.03s WALL ( 313 calls) cdiaghg : 0.09s CPU 0.09s WALL ( 417 calls) Called by h_psi: h_psi:pot : 2.18s CPU 2.20s WALL ( 443 calls) h_psi:calbec : 0.04s CPU 0.05s WALL ( 443 calls) vloc_psi : 2.10s CPU 2.11s WALL ( 443 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 443 calls) General routines calbec : 0.07s CPU 0.08s WALL ( 677 calls) fft : 0.06s CPU 0.06s WALL ( 80 calls) ffts : 0.00s CPU 0.01s WALL ( 18 calls) fftw : 2.07s CPU 2.09s WALL ( 7338 calls) interpolate : 0.03s CPU 0.03s WALL ( 18 calls) davcio : 0.00s CPU 0.02s WALL ( 13 calls) Parallel routines fft_scatter : 0.35s CPU 0.37s WALL ( 7436 calls) Hubbard U routines new_ns : 0.07s CPU 0.07s WALL ( 9 calls) PWSCF : 5.21s CPU 5.92s WALL This run was terminated on: 20:43:26 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=