Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:58: 9 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 408 141 45 7592 1570 304 Max 409 142 46 7593 1573 305 Sum 817 283 91 15185 3143 609 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666000 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 alat) 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/alat) 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 Au read from file: /home/pietro/espresso-svn/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: b956ecb87c50568e3ccd6514a7847638 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 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= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 15185 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 16.82MB Estimated total allocated dynamical RAM > 33.64MB Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 Starting wfc are 18 randomized atomic wfcs + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.9 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs total energy = -760.27287656 Ry Harris-Foulkes estimate = -760.32338237 Ry estimated scf accuracy < 0.07103789 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs total energy = -760.29321819 Ry Harris-Foulkes estimate = -760.30904412 Ry estimated scf accuracy < 0.02551731 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.1 secs total energy = -760.29915117 Ry Harris-Foulkes estimate = -760.29919066 Ry estimated scf accuracy < 0.00009799 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-07, avg # of iterations = 2.7 total cpu time spent up to now is 4.6 secs total energy = -760.29916330 Ry Harris-Foulkes estimate = -760.29916353 Ry estimated scf accuracy < 0.00000065 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 1.9 total cpu time spent up to now is 5.2 secs total energy = -760.29916339 Ry Harris-Foulkes estimate = -760.29916340 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 5.7 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4059 6.4059 10.6187 10.6187 10.7031 10.7031 11.9303 11.9303 12.9448 12.9448 13.1525 13.1525 31.9168 31.9168 32.8942 32.8942 35.5684 35.5684 36.5511 36.5511 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5017 8.5017 10.5449 10.5449 10.9388 10.9388 12.1351 12.1351 12.8948 12.8948 14.3167 14.3167 25.8414 25.8414 30.6829 30.6829 33.8623 33.8623 37.4665 37.4665 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7846 8.7846 10.5047 10.5047 11.7104 11.7104 12.5183 12.5183 14.1803 14.1803 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322 32.1091 32.1091 33.2166 33.2166 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6797 7.6797 10.2998 10.2998 10.9455 10.9455 12.2842 12.2842 12.7587 12.7587 13.5527 13.5527 29.2211 29.2211 33.0608 33.0608 33.3974 33.3974 35.8535 35.8535 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0425 9.0425 9.7098 9.7098 11.4241 11.4241 12.8676 12.8676 13.7579 13.7579 14.5191 14.5191 26.0540 26.0540 29.3962 29.3962 30.6285 30.6285 33.8508 33.8508 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5586 9.5586 9.9929 9.9929 11.3444 11.3444 13.0212 13.0212 14.2359 14.2359 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279 27.4701 27.4701 36.3244 36.3244 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4136 9.4136 10.3777 10.3777 10.8912 10.8912 12.4860 12.4860 13.6525 13.6525 16.0152 16.0152 23.0399 23.0399 28.0448 28.0448 30.9453 30.9453 35.4360 35.4360 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9314 8.9314 9.2511 9.2511 12.9180 12.9180 13.5981 13.5981 14.5372 14.5372 17.1181 17.1181 22.6281 22.6281 25.5048 25.5048 27.5796 27.5796 34.2834 34.2834 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3718 8.3718 10.5968 10.5968 11.8217 11.8217 12.4539 12.4539 13.6666 13.6666 14.1592 14.1592 22.3373 22.3373 31.6439 31.6439 33.9022 33.9022 35.6456 35.6456 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5188 9.5188 10.3448 10.3448 11.4207 11.4207 12.4105 12.4105 13.7986 13.7986 17.9812 17.9812 20.8977 20.8977 25.9871 25.9871 31.7100 31.7100 33.3291 33.3291 the Fermi energy is 16.2302 ev ! total energy = -760.29916339 Ry Harris-Foulkes estimate = -760.29916339 Ry estimated scf accuracy < 1.7E-10 Ry total all-electron energy = -38075.422512 Ry The total energy is the sum of the following terms: one-electron contribution = 14.57535333 Ry hartree contribution = 7.29471429 Ry xc contribution = -31.40480174 Ry ewald contribution = -72.36737685 Ry one-center paw contrib. = -678.39417869 Ry smearing contrib. (-TS) = -0.00287373 Ry convergence has been achieved in 6 iterations Writing output data file gold.save init_run : 1.24s CPU 1.26s WALL ( 1 calls) electrons : 3.76s CPU 3.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.09s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 1.84s CPU 1.86s WALL ( 7 calls) sum_band : 0.78s CPU 0.83s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.54s CPU 0.57s WALL ( 7 calls) PAW_pot : 0.74s CPU 0.75s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 150 calls) cegterg : 1.75s CPU 1.79s WALL ( 70 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.09s WALL ( 70 calls) addusdens : 0.37s CPU 0.40s WALL ( 7 calls) Called by *egterg: h_psi : 1.27s CPU 1.30s WALL ( 232 calls) s_psi : 0.09s CPU 0.10s WALL ( 232 calls) g_psi : 0.00s CPU 0.00s WALL ( 152 calls) cdiaghg : 0.15s CPU 0.16s WALL ( 212 calls) Called by h_psi: h_psi:pot : 1.27s CPU 1.29s WALL ( 232 calls) h_psi:calbec : 0.09s CPU 0.09s WALL ( 232 calls) vloc_psi : 1.08s CPU 1.11s WALL ( 232 calls) add_vuspsi : 0.10s CPU 0.09s WALL ( 232 calls) General routines calbec : 0.11s CPU 0.12s WALL ( 302 calls) fft : 0.05s CPU 0.07s WALL ( 162 calls) ffts : 0.02s CPU 0.01s WALL ( 56 calls) fftw : 1.12s CPU 1.13s WALL ( 16648 calls) interpolate : 0.04s CPU 0.04s WALL ( 56 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.16s CPU 0.17s WALL ( 16866 calls) PWSCF : 5.63s CPU 5.76s WALL This run was terminated on: 14:58:15 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=