Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:41:49 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) 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 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: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 1.6 negative rho (up, down): 5.662E-06 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -66.64863456 Ry Harris-Foulkes estimate = -66.69518308 Ry estimated scf accuracy < 0.06915731 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 negative rho (up, down): 3.414E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -66.67032788 Ry Harris-Foulkes estimate = -66.69858937 Ry estimated scf accuracy < 0.06572962 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 1.7 negative rho (up, down): 9.814E-06 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -66.67894949 Ry Harris-Foulkes estimate = -66.67912955 Ry estimated scf accuracy < 0.00033859 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 3.8 negative rho (up, down): 8.419E-06 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -66.67910463 Ry Harris-Foulkes estimate = -66.67922896 Ry estimated scf accuracy < 0.00037460 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 1.0 negative rho (up, down): 9.484E-06 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -66.67916137 Ry Harris-Foulkes estimate = -66.67916638 Ry estimated scf accuracy < 0.00000901 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 2.0 negative rho (up, down): 1.046E-05 0.000E+00 total cpu time spent up to now is 4.5 secs total energy = -66.67916285 Ry Harris-Foulkes estimate = -66.67916818 Ry estimated scf accuracy < 0.00001979 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 1.0 negative rho (up, down): 1.072E-05 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -66.67916479 Ry Harris-Foulkes estimate = -66.67916488 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 1.8 negative rho (up, down): 1.072E-05 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -66.67916485 Ry Harris-Foulkes estimate = -66.67916485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.2 negative rho (up, down): 1.073E-05 0.000E+00 total cpu time spent up to now is 5.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev): -10.1665 -6.1023 -6.1011 -5.8068 -4.5421 -4.5421 -0.3630 -0.3630 1.7588 3.0268 k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev): -10.0828 -6.0924 -6.0912 -5.7834 -4.6265 -4.6265 -0.2796 -0.2796 1.7955 3.0633 k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev): -9.8339 -6.0632 -6.0621 -5.7135 -4.8590 -4.8590 -0.0466 -0.0466 1.9055 3.1728 k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev): -9.4252 -6.0164 -6.0152 -5.5977 -5.1936 -5.1936 0.2994 0.2994 2.0890 3.3554 k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev): -8.8671 -5.9544 -5.9534 -5.5833 -5.5833 -5.4361 0.7262 0.7262 2.3461 3.6112 k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev): -8.1769 -5.9915 -5.9915 -5.8809 -5.8801 -5.2261 1.2139 1.2139 2.6773 3.9401 k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev): -7.3864 -6.3914 -6.3914 -5.8000 -5.7992 -4.9559 1.7528 1.7528 3.0830 4.3424 k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev): -6.7630 -6.7630 -6.5587 -5.7166 -5.7159 -4.5867 2.3383 2.3383 3.5643 4.8181 k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev): -7.0915 -7.0915 -5.8193 -5.6357 -5.6353 -4.0231 2.9675 2.9675 4.1226 5.3675 k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev): -7.3662 -7.3662 -5.5629 -5.5626 -5.2974 -3.1716 3.6341 3.6341 4.7595 5.9904 k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev): -7.5790 -7.5790 -5.5033 -5.5031 -4.9784 -2.0929 4.3225 4.3225 5.1317 5.4947 k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev): -7.7238 -7.7238 -5.4609 -5.4608 -4.7915 -0.9297 3.8282 4.9855 4.9855 6.2883 k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev): -7.7970 -7.7970 -5.4390 -5.4386 -4.7031 0.0688 2.7679 5.4738 5.4738 7.1668 the Fermi energy is -4.5496 ev ! total energy = -66.67916485 Ry Harris-Foulkes estimate = -66.67916485 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.22064941 Ry hartree contribution = 50.79255551 Ry xc contribution = -10.23894301 Ry ewald contribution = -14.01207428 Ry smearing contrib. (-TS) = -0.00005365 Ry convergence has been achieved in 9 iterations Writing output data file Auwire.save init_run : 0.74s CPU 0.76s WALL ( 1 calls) electrons : 4.56s CPU 4.94s 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 : 2.97s CPU 3.01s WALL ( 10 calls) sum_band : 1.14s CPU 1.33s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.37s CPU 0.53s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 273 calls) cegterg : 2.67s CPU 2.69s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 130 calls) addusdens : 0.46s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 2.32s CPU 2.33s WALL ( 434 calls) s_psi : 0.04s CPU 0.04s WALL ( 434 calls) g_psi : 0.03s CPU 0.03s WALL ( 291 calls) cdiaghg : 0.08s CPU 0.09s WALL ( 408 calls) Called by h_psi: h_psi:pot : 2.30s CPU 2.31s WALL ( 434 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 434 calls) vloc_psi : 2.20s CPU 2.22s WALL ( 434 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 434 calls) General routines calbec : 0.07s CPU 0.06s WALL ( 564 calls) fft : 0.07s CPU 0.07s WALL ( 89 calls) ffts : 0.01s CPU 0.01s WALL ( 20 calls) fftw : 2.22s CPU 2.23s WALL ( 7798 calls) interpolate : 0.03s CPU 0.03s WALL ( 20 calls) davcio : 0.00s CPU 0.03s WALL ( 13 calls) Parallel routines fft_scatter : 0.38s CPU 0.39s WALL ( 7907 calls) PWSCF : 5.46s CPU 5.92s WALL This run was terminated on: 20:41:55 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=