Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:50:44 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 Serial multi-threaded version, running on 4 processor cores Reading input from lda+U_pseudo.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1225 593 177 32423 10827 1791 bravais-lattice index = 1 lattice parameter (alat) = 7.8500 a.u. unit-cell volume = 483.7366 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 44.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0 0) celldm(1)= 7.850000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Au read from file: /home/fs395/scratch/QE/espresso/test-suite/..//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 4.4000 0.0000 0.0000 0.0000 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0400000 0.0000000 0.0000000 ) 2 Au tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Au tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Au tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.5000000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.2500000 k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.5000000 Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10827 G-vectors FFT dimensions: ( 27, 27, 27) Estimated max dynamical RAM per process > 27.03MB Initial potential from superposition of free atoms starting charge 43.99968, renormalised to 44.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 4.40000000 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 atom 2 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 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 N of occupied +U levels = 40.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 21.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 --- enter write_ns --- LDA+U parameters: U( 1) = 4.40000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 9.87711 eigenvalues: 0.985 0.985 0.986 0.991 0.992 eigenvectors: 0.000 0.000 0.000 0.750 0.250 0.115 0.885 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.250 0.750 0.885 0.115 0.000 0.000 0.000 occupations: 0.991 -0.000 -0.000 -0.000 0.000 -0.000 0.985 -0.000 0.000 0.000 -0.000 -0.000 0.986 0.000 0.000 -0.000 0.000 0.000 0.992 -0.000 0.000 0.000 0.000 -0.000 0.985 atom 2 Tr[ns(na)] = 9.87605 eigenvalues: 0.984 0.984 0.985 0.992 0.992 eigenvectors: 0.000 0.000 0.000 0.750 0.250 0.110 0.890 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.250 0.750 0.890 0.110 0.000 0.000 0.000 occupations: 0.992 -0.000 -0.000 -0.000 0.000 -0.000 0.984 -0.000 0.000 0.000 -0.000 -0.000 0.985 0.000 0.000 -0.000 0.000 0.000 0.992 -0.000 0.000 0.000 0.000 -0.000 0.984 atom 3 Tr[ns(na)] = 9.87494 eigenvalues: 0.985 0.985 0.985 0.991 0.992 eigenvectors: 0.000 0.000 0.000 0.983 0.017 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 0.017 0.983 1.000 0.000 0.000 0.000 0.000 occupations: 0.991 -0.000 -0.000 -0.000 0.000 -0.000 0.985 -0.000 0.000 0.000 -0.000 -0.000 0.985 0.000 0.000 -0.000 0.000 0.000 0.992 -0.000 0.000 0.000 0.000 -0.000 0.985 atom 4 Tr[ns(na)] = 9.87494 eigenvalues: 0.985 0.985 0.985 0.991 0.992 eigenvectors: 0.000 0.000 0.000 0.370 0.630 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.630 0.370 0.000 1.000 0.000 0.000 0.000 occupations: 0.992 -0.000 -0.000 -0.000 0.000 -0.000 0.985 -0.000 0.000 0.000 -0.000 -0.000 0.985 0.000 0.000 -0.000 0.000 0.000 0.991 -0.000 0.000 0.000 0.000 -0.000 0.985 N of occupied +U levels = 39.503050 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.3 total cpu time spent up to now is 2.7 secs total energy = -267.23410670 Ry Harris-Foulkes estimate = -267.33942576 Ry estimated scf accuracy < 0.15313318 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs total energy = -267.27648152 Ry Harris-Foulkes estimate = -267.29490225 Ry estimated scf accuracy < 0.03196519 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4.6 secs total energy = -267.28304902 Ry Harris-Foulkes estimate = -267.28307386 Ry estimated scf accuracy < 0.00014491 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 5.7 total cpu time spent up to now is 5.7 secs total energy = -267.28306653 Ry Harris-Foulkes estimate = -267.28310102 Ry estimated scf accuracy < 0.00007033 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -267.28308156 Ry Harris-Foulkes estimate = -267.28308334 Ry estimated scf accuracy < 0.00000370 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.5 secs total energy = -267.28308242 Ry Harris-Foulkes estimate = -267.28308253 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -267.28308247 Ry Harris-Foulkes estimate = -267.28308247 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-12, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 4.40000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 9.91477 eigenvalues: 0.989 0.989 0.990 0.994 0.995 eigenvectors: 0.000 0.000 0.000 0.750 0.250 0.121 0.879 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.250 0.750 0.879 0.121 0.000 0.000 0.000 occupations: 0.994 -0.000 -0.000 -0.000 0.000 -0.000 0.989 -0.000 0.000 0.000 -0.000 -0.000 0.990 0.000 0.000 -0.000 0.000 0.000 0.995 -0.000 0.000 0.000 0.000 -0.000 0.989 atom 2 Tr[ns(na)] = 9.91461 eigenvalues: 0.989 0.989 0.990 0.994 0.995 eigenvectors: 0.000 0.000 0.000 0.750 0.250 0.116 0.884 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.250 0.750 0.884 0.116 0.000 0.000 0.000 occupations: 0.995 -0.000 -0.000 -0.000 0.000 -0.000 0.989 -0.000 0.000 0.000 -0.000 -0.000 0.990 0.000 0.000 -0.000 0.000 0.000 0.995 -0.000 0.000 0.000 0.000 -0.000 0.989 atom 3 Tr[ns(na)] = 9.91401 eigenvalues: 0.989 0.989 0.990 0.994 0.995 eigenvectors: 0.000 0.000 0.000 0.980 0.020 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 0.020 0.980 1.000 0.000 0.000 0.000 0.000 occupations: 0.994 -0.000 -0.000 -0.000 0.000 -0.000 0.989 -0.000 0.000 0.000 -0.000 -0.000 0.990 0.000 0.000 -0.000 0.000 0.000 0.995 -0.000 0.000 0.000 0.000 -0.000 0.989 atom 4 Tr[ns(na)] = 9.91401 eigenvalues: 0.989 0.989 0.990 0.994 0.995 eigenvectors: 0.000 0.000 0.000 0.382 0.618 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.618 0.382 0.000 1.000 0.000 0.000 0.000 occupations: 0.994 -0.000 -0.000 -0.000 0.000 -0.000 0.989 -0.000 0.000 0.000 -0.000 -0.000 0.990 0.000 0.000 -0.000 0.000 0.000 0.994 -0.000 0.000 0.000 0.000 -0.000 0.989 N of occupied +U levels = 39.657409 --- exit write_ns --- k = 0.1250 0.1250 0.1250 ( 1334 PWs) bands (ev): 5.3113 5.3612 5.3729 5.4771 5.7515 5.8218 5.8680 7.8516 8.1447 8.2009 9.5346 9.6281 10.1214 10.2672 10.2829 10.4821 10.5450 10.6341 11.2060 11.2160 11.2270 15.3876 15.4825 15.5868 20.7807 20.8160 k = 0.1250 0.1250 0.3750 ( 1344 PWs) bands (ev): 6.0455 6.1146 6.1904 6.2516 6.4852 6.6990 6.8138 7.3890 8.1560 8.3397 8.4652 8.6948 8.9847 9.5184 9.6945 9.8648 9.8866 10.1846 10.8288 11.0850 11.1181 12.0071 17.3552 17.4256 19.4677 19.5732 k = 0.1250 0.3750 0.3750 ( 1342 PWs) bands (ev): 6.0827 6.2982 6.3290 6.3509 7.3023 7.3407 7.3782 7.8688 7.9484 7.9802 8.3999 8.4938 8.5738 9.0005 9.1917 9.2313 9.7114 10.5300 10.5346 10.6544 11.5220 13.9271 13.9397 16.1961 19.0883 21.2127 k = 0.3750 0.3750 0.3750 ( 1355 PWs) bands (ev): 5.2308 5.4336 5.4614 5.4736 7.5657 7.5950 7.6598 8.0019 8.0832 8.2411 8.3139 8.3587 9.4554 9.6397 9.7227 10.6161 10.6521 11.0111 11.0247 11.0675 11.2490 14.5774 14.6488 14.6720 17.7481 17.8605 k = 0.3750-0.1250 0.1250 ( 1344 PWs) bands (ev): 6.0296 6.1665 6.1838 6.2007 6.4908 6.7289 6.7448 7.4423 8.2635 8.3018 8.4842 8.6581 9.0162 9.5191 9.7134 9.7664 9.8727 10.2106 10.8403 11.0668 11.0831 12.0094 17.3952 17.3954 19.5232 19.5523 k = 0.3750-0.3750 0.1250 ( 1342 PWs) bands (ev): 6.0990 6.2585 6.3152 6.4164 7.2150 7.2949 7.4283 7.8037 7.9234 8.0117 8.3490 8.5072 8.6179 9.1050 9.1782 9.3632 9.6181 10.4204 10.5519 10.7091 11.5301 13.9011 13.9796 16.2218 19.1060 21.2244 the Fermi energy is 14.0613 ev ! total energy = -267.28308247 Ry Harris-Foulkes estimate = -267.28308247 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 24.61553076 Ry hartree contribution = 32.16024076 Ry xc contribution = -41.73654278 Ry ewald contribution = -282.37541522 Ry Hubbard energy = 0.05488148 Ry smearing contrib. (-TS) = -0.00177747 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.02862774 0.00000000 0.00000000 atom 2 type 1 force = -0.00685406 0.00000000 0.00000000 atom 3 type 1 force = 0.01774090 0.00000000 0.00000000 atom 4 type 1 force = 0.01774090 0.00000000 0.00000000 Total force = 0.038678 Total SCF correction = 0.000017 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -75.50 -0.00051474 0.00000000 0.00000000 -75.72 0.00 0.00 0.00000000 -0.00051251 0.00000000 0.00 -75.39 0.00 0.00000000 0.00000000 -0.00051251 0.00 0.00 -75.39 Writing output data file pwscf.save init_run : 1.74s CPU 1.08s WALL ( 1 calls) electrons : 20.54s CPU 8.19s WALL ( 1 calls) forces : 0.85s CPU 0.54s WALL ( 1 calls) stress : 3.92s CPU 1.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.38s WALL ( 1 calls) potinit : 0.03s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.27s CPU 6.03s WALL ( 9 calls) sum_band : 4.45s CPU 1.48s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.03s WALL ( 9 calls) newd : 1.85s CPU 0.65s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.10s WALL ( 192 calls) cegterg : 13.85s CPU 5.88s WALL ( 54 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.01s WALL ( 54 calls) addusdens : 1.73s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 12.25s CPU 3.90s WALL ( 195 calls) s_psi : 0.70s CPU 0.68s WALL ( 261 calls) g_psi : 0.02s CPU 0.02s WALL ( 135 calls) cdiaghg : 0.35s CPU 0.31s WALL ( 183 calls) Called by h_psi: h_psi:pot : 11.87s CPU 3.54s WALL ( 195 calls) h_psi:calbec : 1.15s CPU 0.45s WALL ( 195 calls) vloc_psi : 10.22s CPU 2.62s WALL ( 195 calls) add_vuspsi : 0.50s CPU 0.47s WALL ( 195 calls) vhpsi : 0.37s CPU 0.35s WALL ( 195 calls) General routines calbec : 3.59s CPU 1.82s WALL ( 1572 calls) fft : 0.22s CPU 0.12s WALL ( 86 calls) ffts : 0.02s CPU 0.01s WALL ( 18 calls) fftw : 10.47s CPU 2.65s WALL ( 9188 calls) interpolate : 0.07s CPU 0.04s WALL ( 18 calls) davcio : 0.00s CPU 0.00s WALL ( 12 calls) Hubbard U routines new_ns : 0.07s CPU 0.07s WALL ( 9 calls) vhpsi : 0.37s CPU 0.35s WALL ( 195 calls) force_hub : 0.27s CPU 0.22s WALL ( 1 calls) stres_hub : 2.55s CPU 1.15s WALL ( 1 calls) PWSCF : 27.15s CPU 11.61s WALL This run was terminated on: 23:50:56 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=