Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59: 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 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 579 99 36 12910 917 205 Max 580 100 37 12911 920 206 Sum 1159 199 73 25821 1837 411 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (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 = 30.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 6.900000 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 Cu read from file: /home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Estimated max dynamical RAM per process > 8.69MB Estimated total allocated dynamical RAM > 17.38MB Initial potential from superposition of free atoms starting charge 10.99972, renormalised to 11.00000 Starting wfc are 9 randomized atomic wfcs + 1 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.2 secs per-process dynamical memory: 20.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 1.5 secs total energy = -213.10075226 Ry Harris-Foulkes estimate = -213.23331528 Ry estimated scf accuracy < 0.12103811 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1.8 secs total energy = -213.10608291 Ry Harris-Foulkes estimate = -213.31686703 Ry estimated scf accuracy < 0.16593256 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.9 total cpu time spent up to now is 2.0 secs total energy = -213.19854794 Ry Harris-Foulkes estimate = -213.20219003 Ry estimated scf accuracy < 0.00587342 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs total energy = -213.19988036 Ry Harris-Foulkes estimate = -213.19993438 Ry estimated scf accuracy < 0.00006744 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2.6 secs total energy = -213.20004036 Ry Harris-Foulkes estimate = -213.20005890 Ry estimated scf accuracy < 0.00000287 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.9 secs total energy = -213.20004488 Ry Harris-Foulkes estimate = -213.20004551 Ry estimated scf accuracy < 0.00000298 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs total energy = -213.20004440 Ry Harris-Foulkes estimate = -213.20004547 Ry estimated scf accuracy < 0.00000100 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.5 secs total energy = -213.20004427 Ry Harris-Foulkes estimate = -213.20004463 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.8 secs total energy = -213.20004442 Ry Harris-Foulkes estimate = -213.20004442 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4.1 secs total energy = -213.20004444 Ry Harris-Foulkes estimate = -213.20004444 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4.4 secs total energy = -213.20004443 Ry Harris-Foulkes estimate = -213.20004444 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4.7 secs total energy = -213.20004443 Ry Harris-Foulkes estimate = -213.20004447 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5.0 secs total energy = -213.20004444 Ry Harris-Foulkes estimate = -213.20004445 Ry estimated scf accuracy < 4.9E-09 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev): 6.2860 11.9304 12.1227 12.1227 12.7938 12.7938 34.3361 39.1702 39.3020 39.3020 k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev): 8.8891 11.6628 12.0769 12.3031 12.7707 13.4576 26.1029 31.5668 39.0862 39.3205 k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev): 10.3001 11.8121 12.1802 12.3522 13.3837 15.0788 19.3749 32.7500 34.3617 36.2406 k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev): 7.6804 11.6327 12.2353 12.3429 12.7086 13.0171 30.2036 34.6726 36.6893 38.7703 k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev): 9.7840 11.1772 12.2078 12.7585 13.3004 13.5602 27.0514 30.4192 30.9700 35.1853 k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev): 10.9325 11.1841 11.9340 12.8489 13.3986 18.2968 21.3876 24.8564 27.0713 39.0237 k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev): 10.4581 11.4744 11.7740 12.5584 13.1513 14.8036 23.0579 28.5928 31.5990 39.3525 k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev): 10.4332 10.8584 12.8992 13.1608 13.4532 16.2538 23.8391 25.2555 28.8551 34.6214 k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev): 9.5735 12.0669 12.0669 12.4009 13.2170 13.2170 21.8644 37.2255 37.2255 37.4306 k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev): 10.9144 11.4066 11.8869 12.5530 13.1960 17.0777 20.2236 26.0851 32.7235 35.9654 the Fermi energy is 14.8845 ev ! total energy = -213.20004444 Ry Harris-Foulkes estimate = -213.20004444 Ry estimated scf accuracy < 2.6E-10 Ry total all-electron energy = -3309.957062 Ry The total energy is the sum of the following terms: one-electron contribution = -31.85905663 Ry hartree contribution = 15.00466203 Ry xc contribution = -19.53657646 Ry ewald contribution = -80.40120449 Ry one-center paw contrib. = -96.40768572 Ry smearing contrib. (-TS) = -0.00018318 Ry convergence has been achieved in 14 iterations Writing output data file copper.save init_run : 0.91s CPU 0.92s WALL ( 1 calls) electrons : 3.97s CPU 4.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 0.67s CPU 0.68s WALL ( 14 calls) sum_band : 0.68s CPU 0.73s WALL ( 14 calls) v_of_rho : 0.48s CPU 0.48s WALL ( 15 calls) newd : 0.52s CPU 0.56s WALL ( 15 calls) PAW_pot : 1.73s CPU 1.78s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 290 calls) cegterg : 0.64s CPU 0.66s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 140 calls) addusdens : 0.50s CPU 0.55s WALL ( 14 calls) Called by *egterg: h_psi : 0.48s CPU 0.50s WALL ( 506 calls) s_psi : 0.02s CPU 0.02s WALL ( 506 calls) g_psi : 0.00s CPU 0.00s WALL ( 356 calls) cdiaghg : 0.09s CPU 0.09s WALL ( 496 calls) Called by h_psi: h_psi:pot : 0.48s CPU 0.50s WALL ( 506 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 506 calls) vloc_psi : 0.44s CPU 0.46s WALL ( 506 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 506 calls) General routines calbec : 0.03s CPU 0.02s WALL ( 646 calls) fft : 0.20s CPU 0.22s WALL ( 236 calls) ffts : 0.01s CPU 0.01s WALL ( 29 calls) fftw : 0.40s CPU 0.44s WALL ( 9248 calls) interpolate : 0.03s CPU 0.04s WALL ( 29 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.08s CPU 0.11s WALL ( 9513 calls) PWSCF : 5.16s CPU 5.32s WALL This run was terminated on: 14:59:14 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=