Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33:46 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 Found symmetry operation: I + ( -0.5000 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 187 187 54 8037 8037 1261 Max 188 188 56 8044 8044 1262 Sum 749 749 221 32157 32157 5047 bravais-lattice index = 0 lattice parameter (alat) = 10.8223 a.u. unit-cell volume = 2655.9358 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 50 Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Metal grid points for fit at edges = 4 -->FCP optimiser activated<-- Target Fermi energy = -4.2528 eV = -0.3126 Ry Initial tot_charge = 0.000000 FCP relax step = 0.50 FCP force convergence threshold = 1.4E-02 V = 1.0E-03 Ry celldm(1)= 10.822277 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 2.095374 ) 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 0.477242 ) PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 atomic species valence mass pseudopotential Al 3.00 26.98154 Al( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111 k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111 k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111 k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111 k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111 k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111 k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111 k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111 k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111 k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111 k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111 k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111 k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111 k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111 k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111 k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111 Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72) Estimated max dynamical RAM per process > 8.92Mb Estimated total allocated dynamical RAM > 35.66Mb Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000169 starting charge 11.99014, renormalised to 12.00000 negative rho (up, down): 1.687E-04 0.000E+00 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 10.2 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 7.8 negative rho (up, down): 9.304E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -49.52178226 Ry Harris-Foulkes estimate = -49.53859668 Ry estimated scf accuracy < 0.06967199 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 1.0 negative rho (up, down): 3.112E-06 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -49.51197095 Ry Harris-Foulkes estimate = -49.52337712 Ry estimated scf accuracy < 0.02633764 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.4 negative rho (up, down): 3.039E-08 0.000E+00 total cpu time spent up to now is 4.6 secs total energy = -49.51506792 Ry Harris-Foulkes estimate = -49.51526782 Ry estimated scf accuracy < 0.00058589 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 12.9 total cpu time spent up to now is 7.0 secs total energy = -49.51683224 Ry Harris-Foulkes estimate = -49.51682891 Ry estimated scf accuracy < 0.00002502 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 9.0 total cpu time spent up to now is 8.8 secs total energy = -49.51687532 Ry Harris-Foulkes estimate = -49.51688189 Ry estimated scf accuracy < 0.00001704 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 9.9 secs total energy = -49.51686925 Ry Harris-Foulkes estimate = -49.51689724 Ry estimated scf accuracy < 0.00005262 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.2 total cpu time spent up to now is 10.9 secs total energy = -49.51687966 Ry Harris-Foulkes estimate = -49.51688279 Ry estimated scf accuracy < 0.00000707 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 1.1 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355 -2.1403 -2.0892 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0188 -1.8583 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6789 -1.4002 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6786 -1.3995 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0191 -1.8583 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355 -2.1403 -2.0892 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0188 -1.8583 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787 -2.7851 -2.7851 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4792 -2.3194 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4791 -2.3194 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787 -2.7851 -2.7850 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0191 -1.8583 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6786 -1.4001 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4790 -2.3194 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5169 -2.1315 -2.0675 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5166 -2.1315 -2.0673 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2792 -2.4794 -2.3191 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6787 -1.3994 the Fermi energy is -4.2571 ev ! total energy = -49.51688091 Ry Harris-Foulkes estimate = -49.51688062 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -320.16085154 Ry hartree contribution = 160.63316951 Ry xc contribution = -39.21864974 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00264637 Ry pot.stat. contrib. (-muN) = -0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000074 -0.00000180 -0.00000052 atom 2 type 1 force = -0.00000146 0.00000268 0.00000090 atom 3 type 1 force = 0.00000059 0.00000127 0.00000206 atom 4 type 1 force = 0.00000012 -0.00000215 0.00000012 Total force = 0.000005 Total SCF correction = 0.000005 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.000316 Ry bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -49.5168809112 Ry FCP Optimisation : converged ( criteria force < 1.0E-03 ) FCP Optimisation : tot_charge = 0.000000 Begin final coordinates ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 End final coordinates Writing output data file Al001_bc3_v00.save init_run : 0.54s CPU 0.71s WALL ( 1 calls) electrons : 8.19s CPU 10.84s WALL ( 1 calls) forces : 0.28s CPU 0.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.38s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 7.24s CPU 9.59s WALL ( 9 calls) sum_band : 0.62s CPU 0.84s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.32s WALL ( 9 calls) newd : 0.06s CPU 0.08s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 360 calls) cegterg : 7.12s CPU 9.40s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls) addusdens : 0.05s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 3.92s CPU 5.34s WALL ( 968 calls) s_psi : 0.31s CPU 0.41s WALL ( 968 calls) g_psi : 0.03s CPU 0.04s WALL ( 788 calls) cdiaghg : 0.36s CPU 0.50s WALL ( 932 calls) Called by h_psi: h_psi:pot : 3.88s CPU 5.30s WALL ( 968 calls) h_psi:calbec : 0.47s CPU 0.63s WALL ( 968 calls) vloc_psi : 3.08s CPU 4.25s WALL ( 968 calls) add_vuspsi : 0.33s CPU 0.42s WALL ( 968 calls) General routines calbec : 0.64s CPU 0.85s WALL ( 1202 calls) fft : 0.10s CPU 0.12s WALL ( 132 calls) fftw : 2.91s CPU 4.18s WALL ( 14938 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 1.36s CPU 2.23s WALL ( 15070 calls) PWSCF : 9.10s CPU 11.98s WALL This run was terminated on: 10:33:58 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=