Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:47:51 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= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667 k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667 k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667 k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667 k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667 k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667 k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667 k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667 k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667 k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667 k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667 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 > 25.78MB 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: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.91275 eigenvalues: 0.870 0.896 0.896 0.897 0.897 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.433 0.567 0.000 0.000 0.000 0.567 0.433 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: 0.870 -0.000 0.000 0.000 0.000 -0.000 0.896 -0.000 0.000 0.000 0.000 -0.000 0.896 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 = 8.912748 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.3 negative rho (up, down): 1.136E-05 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -66.53123990 Ry Harris-Foulkes estimate = -66.52436614 Ry estimated scf accuracy < 0.01200093 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 negative rho (up, down): 1.502E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -66.53538617 Ry Harris-Foulkes estimate = -66.53569510 Ry estimated scf accuracy < 0.00112942 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 2.5 negative rho (up, down): 1.643E-05 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -66.53547568 Ry Harris-Foulkes estimate = -66.53542906 Ry estimated scf accuracy < 0.00011541 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.3 negative rho (up, down): 1.664E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -66.53549154 Ry Harris-Foulkes estimate = -66.53549131 Ry estimated scf accuracy < 0.00003039 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 2.0 negative rho (up, down): 1.686E-05 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -66.53549547 Ry Harris-Foulkes estimate = -66.53550306 Ry estimated scf accuracy < 0.00001778 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.6 negative rho (up, down): 1.690E-05 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -66.53549894 Ry Harris-Foulkes estimate = -66.53549880 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 negative rho (up, down): 1.704E-05 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -66.53549904 Ry Harris-Foulkes estimate = -66.53549900 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.22E-10, avg # of iterations = 2.0 negative rho (up, down): 1.702E-05 0.000E+00 total cpu time spent up to now is 5.2 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)] = 8.74039 eigenvalues: 0.845 0.881 0.881 0.882 0.882 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.476 0.524 0.000 0.000 0.000 0.524 0.476 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: 0.845 -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 -0.000 0.000 0.000 0.000 -0.000 0.882 N of occupied +U levels = 8.740385 --- exit write_ns --- k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev): -10.0929 -6.4707 -6.4705 -5.5984 -4.8433 -4.8429 -0.2622 -0.2425 2.4223 3.2944 k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev): -9.9120 -6.4500 -6.4499 -5.5443 -5.0124 -5.0123 -0.1031 -0.0815 2.5137 3.3744 k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev): -9.5553 -6.4102 -6.4098 -5.4360 -5.3138 -5.3136 0.1870 0.2122 2.6949 3.5343 k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev): -9.0342 -6.3528 -6.3526 -5.6966 -5.6964 -5.2720 0.5739 0.6043 2.9629 3.7742 k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev): -8.3690 -6.2819 -6.2816 -6.1163 -6.1160 -5.0476 1.0340 1.0704 3.3142 4.0942 k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev): -7.5950 -6.5377 -6.5376 -6.2016 -6.2013 -4.7479 1.5552 1.5980 3.7455 4.4947 k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev): -6.9363 -6.9362 -6.7803 -6.1174 -6.1173 -4.3334 2.1333 2.1818 4.2540 4.9760 k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev): -7.2927 -7.2927 -6.0351 -6.0350 -6.0346 -3.7256 2.7666 2.8194 4.8375 5.5385 k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev): -7.5928 -7.5927 -5.9603 -5.9601 -5.4702 -2.8534 3.4525 3.5071 5.4928 6.1830 k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev): -7.8261 -7.8260 -5.8983 -5.8982 -5.0996 -1.7533 4.1808 4.2333 5.6814 6.2147 k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev): -7.9857 -7.9856 -5.8540 -5.8538 -4.8773 -0.5470 4.3038 4.9196 4.9597 6.9480 k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev): -8.0668 -8.0667 -5.8312 -5.8308 -4.7717 0.5165 3.1724 5.5145 5.5363 7.3539 the Fermi energy is -4.6698 ev ! total energy = -66.53549906 Ry Harris-Foulkes estimate = -66.53549906 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.67358582 Ry hartree contribution = 51.34063735 Ry xc contribution = -10.31249792 Ry ewald contribution = -14.01207428 Ry Hubbard energy = 0.12114168 Ry smearing contrib. (-TS) = 0.00087992 Ry convergence has been achieved in 8 iterations Writing output data file AuwireU.save init_run : 0.73s CPU 0.76s WALL ( 1 calls) electrons : 4.05s CPU 4.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.11s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 2.58s CPU 2.60s WALL ( 9 calls) sum_band : 1.07s CPU 1.19s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.34s CPU 0.45s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 336 calls) cegterg : 2.32s CPU 2.34s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 108 calls) addusdens : 0.42s CPU 0.55s WALL ( 9 calls) Called by *egterg: h_psi : 2.00s CPU 2.01s WALL ( 439 calls) s_psi : 0.04s CPU 0.04s WALL ( 439 calls) g_psi : 0.03s CPU 0.03s WALL ( 319 calls) cdiaghg : 0.08s CPU 0.08s WALL ( 415 calls) Called by h_psi: h_psi:pot : 1.98s CPU 1.99s WALL ( 439 calls) h_psi:calbec : 0.04s CPU 0.04s WALL ( 439 calls) vloc_psi : 1.89s CPU 1.90s WALL ( 439 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 439 calls) General routines calbec : 0.07s CPU 0.07s WALL ( 655 calls) fft : 0.06s CPU 0.06s WALL ( 80 calls) ffts : 0.00s CPU 0.01s WALL ( 18 calls) fftw : 1.93s CPU 1.90s WALL ( 6650 calls) interpolate : 0.02s CPU 0.03s WALL ( 18 calls) davcio : 0.00s CPU 0.00s WALL ( 12 calls) Parallel routines fft_scatter : 0.34s CPU 0.34s WALL ( 6748 calls) Hubbard U routines new_ns : 0.07s CPU 0.07s WALL ( 9 calls) PWSCF : 4.94s CPU 5.24s WALL This run was terminated on: 20:47:56 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=