Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33:23 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 = 11.98 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 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 11.98000 negative rho (up, down): 1.684E-04 0.000E+00 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.9 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 = 2.13E-04, avg # of iterations = 7.4 negative rho (up, down): 9.442E-05 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -49.51516779 Ry Harris-Foulkes estimate = -49.53327943 Ry estimated scf accuracy < 0.07314460 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 1.0 negative rho (up, down): 4.210E-06 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -49.50508581 Ry Harris-Foulkes estimate = -49.51696030 Ry estimated scf accuracy < 0.02730603 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.4 negative rho (up, down): 9.705E-07 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -49.50828898 Ry Harris-Foulkes estimate = -49.50848274 Ry estimated scf accuracy < 0.00062707 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 13.7 negative rho (up, down): 1.044E-06 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -49.51048308 Ry Harris-Foulkes estimate = -49.51043736 Ry estimated scf accuracy < 0.00062604 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 5.6 total cpu time spent up to now is 11.3 secs total energy = -49.50935226 Ry Harris-Foulkes estimate = -49.51171359 Ry estimated scf accuracy < 0.00437425 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 5.0 total cpu time spent up to now is 12.5 secs total energy = -49.51027896 Ry Harris-Foulkes estimate = -49.51026109 Ry estimated scf accuracy < 0.00008062 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 5.4 total cpu time spent up to now is 13.7 secs total energy = -49.51031819 Ry Harris-Foulkes estimate = -49.51033573 Ry estimated scf accuracy < 0.00019156 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 14.6 secs total energy = -49.51027868 Ry Harris-Foulkes estimate = -49.51032166 Ry estimated scf accuracy < 0.00015956 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15.4 secs total energy = -49.51025133 Ry Harris-Foulkes estimate = -49.51028366 Ry estimated scf accuracy < 0.00006720 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-07, avg # of iterations = 1.4 total cpu time spent up to now is 16.1 secs total energy = -49.51025870 Ry Harris-Foulkes estimate = -49.51025956 Ry estimated scf accuracy < 0.00000224 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 9.4 total cpu time spent up to now is 17.7 secs total energy = -49.51027249 Ry Harris-Foulkes estimate = -49.51027325 Ry estimated scf accuracy < 0.00001083 Ry iteration # 12 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 18.3 secs total energy = -49.51027377 Ry Harris-Foulkes estimate = -49.51027256 Ry estimated scf accuracy < 0.00000906 Ry iteration # 13 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 18.9 secs total energy = -49.51027095 Ry Harris-Foulkes estimate = -49.51027388 Ry estimated scf accuracy < 0.00001232 Ry iteration # 14 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 19.6 secs total energy = -49.51026777 Ry Harris-Foulkes estimate = -49.51027132 Ry estimated scf accuracy < 0.00000574 Ry iteration # 15 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 8.7 total cpu time spent up to now is 21.0 secs total energy = -49.51025961 Ry Harris-Foulkes estimate = -49.51028488 Ry estimated scf accuracy < 0.00004265 Ry iteration # 16 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 6.4 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8324 -8.2569 -8.2569 -6.5490 -6.5490 -5.7737 -4.7718 -3.8999 -2.6038 -2.5412 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179 -3.4700 -2.3105 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654 -3.1428 -1.8525 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654 -3.1428 -1.8525 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179 -3.4700 -2.3105 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8324 -8.2569 -8.2569 -6.5490 -6.5490 -5.7737 -4.7718 -3.8999 -2.6032 -2.5412 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179 -3.4700 -2.3105 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3365 -9.1452 -9.1452 -6.9908 -5.2989 -4.7555 -4.7555 -3.4432 -3.2361 -3.2361 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431 -2.9432 -2.7706 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431 -2.9432 -2.7706 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3365 -9.1452 -9.1452 -6.9908 -5.2989 -4.7555 -4.7555 -3.4432 -3.2361 -3.2361 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.5843 -9.3896 -8.0128 -6.3213 -5.8704 -5.5362 -4.9775 -4.4179 -3.4700 -2.3105 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654 -3.1428 -1.8525 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431 -2.9432 -2.7706 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.3509 -9.6192 -9.6192 -8.8912 -4.3566 -3.6610 -3.6610 -2.9678 -2.5956 -2.5322 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.3509 -9.6192 -9.6192 -8.8912 -4.3566 -3.6610 -3.6610 -2.9673 -2.5956 -2.5320 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8429 -10.1086 -8.6589 -7.9368 -4.8274 -4.3256 -4.1298 -3.7431 -2.9432 -2.7707 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.0901 -10.3546 -7.5271 -6.8075 -5.8699 -5.2141 -5.0639 -4.3654 -3.1428 -1.8525 the Fermi energy is -4.7208 ev ! total energy = -49.51027297 Ry Harris-Foulkes estimate = -49.51027051 Ry estimated scf accuracy < 0.00000097 Ry The total energy is the sum of the following terms: one-electron contribution = -319.76272113 Ry hartree contribution = 160.23493838 Ry xc contribution = -39.21187882 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00270862 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000005 0.00000028 0.00000298 atom 2 type 1 force = 0.00000013 0.00000029 0.00000361 atom 3 type 1 force = -0.00000035 -0.00000029 0.00000447 atom 4 type 1 force = 0.00000027 -0.00000028 0.00000299 Total force = 0.000007 Total SCF correction = 0.000789 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization 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 = -49.5102729694 Ry 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_p002.save init_run : 0.54s CPU 0.81s WALL ( 1 calls) electrons : 14.08s CPU 21.39s WALL ( 1 calls) forces : 0.26s CPU 0.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.39s WALL ( 1 calls) potinit : 0.07s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 12.18s CPU 18.65s WALL ( 17 calls) sum_band : 1.22s CPU 1.79s WALL ( 17 calls) v_of_rho : 0.52s CPU 0.71s WALL ( 17 calls) newd : 0.12s CPU 0.16s WALL ( 17 calls) mix_rho : 0.04s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 648 calls) cegterg : 11.95s CPU 18.24s WALL ( 306 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 306 calls) addusdens : 0.13s CPU 0.18s WALL ( 17 calls) Called by *egterg: h_psi : 6.58s CPU 10.31s WALL ( 1646 calls) s_psi : 0.49s CPU 0.69s WALL ( 1646 calls) g_psi : 0.06s CPU 0.07s WALL ( 1322 calls) cdiaghg : 0.66s CPU 0.98s WALL ( 1610 calls) Called by h_psi: h_psi:pot : 6.54s CPU 10.24s WALL ( 1646 calls) h_psi:calbec : 0.80s CPU 1.20s WALL ( 1646 calls) vloc_psi : 5.23s CPU 8.37s WALL ( 1646 calls) add_vuspsi : 0.50s CPU 0.66s WALL ( 1646 calls) General routines calbec : 1.06s CPU 1.56s WALL ( 2024 calls) fft : 0.15s CPU 0.31s WALL ( 236 calls) fftw : 5.19s CPU 8.44s WALL ( 24796 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 2.52s CPU 5.18s WALL ( 25032 calls) PWSCF : 14.97s CPU 22.66s WALL This run was terminated on: 10:33:46 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=