Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:40 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 Warning: card &IONS ignored Warning: card / ignored 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) Effective Screening Medium Method ================================= Boundary Conditions: Metal-Slab-Metal field strength = 0.00 Ry/a.u. grid points for fit at edges = 4 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 1.2 secs per-process dynamical memory: 10.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 4.1 negative rho (up, down): 9.420E-05 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -49.25961679 Ry Harris-Foulkes estimate = -49.27914450 Ry estimated scf accuracy < 0.07879073 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-04, avg # of iterations = 1.0 negative rho (up, down): 9.348E-06 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -49.25065794 Ry Harris-Foulkes estimate = -49.26177912 Ry estimated scf accuracy < 0.02664505 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.7 negative rho (up, down): 1.107E-06 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -49.25436542 Ry Harris-Foulkes estimate = -49.25464063 Ry estimated scf accuracy < 0.00082897 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.7 negative rho (up, down): 1.069E-08 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -49.25550148 Ry Harris-Foulkes estimate = -49.25556434 Ry estimated scf accuracy < 0.00015864 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.8 total cpu time spent up to now is 6.7 secs total energy = -49.25548829 Ry Harris-Foulkes estimate = -49.25558471 Ry estimated scf accuracy < 0.00017306 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.2 total cpu time spent up to now is 7.6 secs total energy = -49.25552816 Ry Harris-Foulkes estimate = -49.25554257 Ry estimated scf accuracy < 0.00003766 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 2.1 total cpu time spent up to now is 8.4 secs total energy = -49.25552880 Ry Harris-Foulkes estimate = -49.25553250 Ry estimated scf accuracy < 0.00000718 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.0696 -7.4941 -7.4941 -5.7859 -5.7859 -5.0258 -4.0085 -3.1360 -1.8416 -1.7906 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544 -2.7208 -1.5597 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168 -2.3795 -1.1015 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168 -2.3795 -1.1015 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544 -2.7208 -1.5597 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.0696 -7.4941 -7.4941 -5.7859 -5.7859 -5.0258 -4.0085 -3.1360 -1.8415 -1.7905 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544 -2.7208 -1.5597 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.5737 -8.3824 -8.3823 -6.2278 -4.5508 -3.9923 -3.9923 -2.6794 -2.4869 -2.4868 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799 -2.1799 -2.0211 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799 -2.1799 -2.0211 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.5737 -8.3824 -8.3823 -6.2278 -4.5508 -3.9923 -3.9923 -2.6794 -2.4868 -2.4868 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.8215 -8.6267 -7.2499 -5.5581 -5.1074 -4.7882 -4.2143 -3.6544 -2.7208 -1.5597 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168 -2.3795 -1.1014 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799 -2.1799 -2.0211 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.5881 -8.8563 -8.8563 -8.1283 -3.6081 -2.9121 -2.9121 -2.2186 -1.8320 -1.7682 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.5881 -8.8563 -8.8563 -8.1283 -3.6081 -2.9121 -2.9121 -2.2184 -1.8320 -1.7681 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.0801 -9.3458 -7.8960 -7.1738 -4.0790 -3.5623 -3.3811 -2.9799 -2.1799 -2.0211 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.3272 -9.5918 -6.7642 -6.0445 -5.1067 -4.4508 -4.3157 -3.6168 -2.3795 -1.1014 the Fermi energy is -3.9580 ev ! total energy = -49.25553025 Ry Harris-Foulkes estimate = -49.25553047 Ry estimated scf accuracy < 0.00000033 Ry The total energy is the sum of the following terms: one-electron contribution = -144.71650132 Ry hartree contribution = 73.03988282 Ry xc contribution = -39.21819077 Ry ewald contribution = 61.64192690 Ry smearing contrib. (-TS) = -0.00264789 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000062 -0.00000098 0.00575498 atom 2 type 1 force = 0.00000049 0.00000055 0.00575541 atom 3 type 1 force = 0.00000102 0.00000076 0.00575443 atom 4 type 1 force = -0.00000088 -0.00000033 0.00575490 Total force = 0.011510 Total SCF correction = 0.000320 Writing output data file Al001_bc2_efield.save init_run : 0.58s CPU 1.13s WALL ( 1 calls) electrons : 5.62s CPU 8.55s WALL ( 1 calls) forces : 0.32s CPU 0.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.67s WALL ( 1 calls) potinit : 0.08s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 4.71s CPU 7.14s WALL ( 9 calls) sum_band : 0.54s CPU 0.91s WALL ( 9 calls) v_of_rho : 0.28s CPU 0.39s WALL ( 9 calls) newd : 0.08s CPU 0.10s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 360 calls) cegterg : 4.60s CPU 6.93s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls) addusdens : 0.06s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 2.94s CPU 4.57s WALL ( 650 calls) s_psi : 0.22s CPU 0.26s WALL ( 650 calls) g_psi : 0.02s CPU 0.02s WALL ( 470 calls) cdiaghg : 0.20s CPU 0.36s WALL ( 614 calls) Called by h_psi: h_psi:pot : 2.90s CPU 4.54s WALL ( 650 calls) h_psi:calbec : 0.30s CPU 0.46s WALL ( 650 calls) vloc_psi : 2.37s CPU 3.81s WALL ( 650 calls) add_vuspsi : 0.22s CPU 0.26s WALL ( 650 calls) General routines calbec : 0.46s CPU 0.79s WALL ( 884 calls) fft : 0.11s CPU 0.26s WALL ( 132 calls) fftw : 2.34s CPU 3.98s WALL ( 11500 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 1.15s CPU 2.82s WALL ( 11632 calls) PWSCF : 6.60s CPU 10.29s WALL This run was terminated on: 10:32:51 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=