Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33: 4 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 = 12.02 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 12.02000 negative rho (up, down): 1.689E-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 = 1.97E-04, avg # of iterations = 8.2 negative rho (up, down): 9.152E-05 0.000E+00 total cpu time spent up to now is 5.8 secs total energy = -49.52733390 Ry Harris-Foulkes estimate = -49.54367150 Ry estimated scf accuracy < 0.06733910 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 1.0 negative rho (up, down): 3.291E-06 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -49.51811817 Ry Harris-Foulkes estimate = -49.52896271 Ry estimated scf accuracy < 0.02544886 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.4 negative rho (up, down): 7.033E-07 0.000E+00 total cpu time spent up to now is 7.9 secs total energy = -49.52098477 Ry Harris-Foulkes estimate = -49.52117049 Ry estimated scf accuracy < 0.00060925 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 12.9 negative rho (up, down): 9.315E-07 0.000E+00 total cpu time spent up to now is 11.6 secs total energy = -49.52296689 Ry Harris-Foulkes estimate = -49.52298029 Ry estimated scf accuracy < 0.00060316 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 5.6 total cpu time spent up to now is 12.8 secs total energy = -49.52199886 Ry Harris-Foulkes estimate = -49.52412334 Ry estimated scf accuracy < 0.00394022 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 4.9 total cpu time spent up to now is 14.1 secs total energy = -49.52282896 Ry Harris-Foulkes estimate = -49.52281465 Ry estimated scf accuracy < 0.00006073 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 6.6 total cpu time spent up to now is 15.7 secs total energy = -49.52286911 Ry Harris-Foulkes estimate = -49.52288391 Ry estimated scf accuracy < 0.00015867 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16.7 secs total energy = -49.52283482 Ry Harris-Foulkes estimate = -49.52287315 Ry estimated scf accuracy < 0.00013589 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17.3 secs total energy = -49.52281370 Ry Harris-Foulkes estimate = -49.52283957 Ry estimated scf accuracy < 0.00005315 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 4.4 total cpu time spent up to now is 18.7 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.9102 -7.3346 -7.3346 -5.6264 -5.6263 -4.8779 -3.8488 -2.9759 -1.6813 -1.6403 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.6621 -8.4673 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946 -2.5717 -1.4093 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2912 -4.1675 -3.4684 -2.2198 -0.9510 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2912 -4.1675 -3.4684 -2.2198 -0.9510 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.6621 -8.4673 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946 -2.5717 -1.4093 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.9102 -7.3346 -7.3346 -5.6264 -5.6263 -4.8779 -3.8488 -2.9759 -1.6813 -1.6402 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.6621 -8.4672 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946 -2.5716 -1.4093 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.4143 -8.2229 -8.2229 -6.0683 -4.4027 -3.8327 -3.8327 -2.5192 -2.3376 -2.3376 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2326 -2.8198 -2.0198 -1.8717 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2325 -2.8195 -2.0202 -1.8716 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.4143 -8.2229 -8.2229 -6.0683 -4.4027 -3.8327 -3.8327 -2.5191 -2.3376 -2.3376 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.6621 -8.4672 -7.0904 -5.3986 -4.9478 -4.6402 -4.0547 -3.4946 -2.5717 -1.4093 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2911 -4.1675 -3.4684 -2.2196 -0.9510 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2326 -2.8198 -2.0198 -1.8717 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.4287 -8.6969 -8.6969 -7.9688 -3.4597 -2.7633 -2.7632 -2.0695 -1.6722 -1.6079 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.4287 -8.6969 -8.6969 -7.9688 -3.4597 -2.7633 -2.7632 -2.0693 -1.6722 -1.6076 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.9207 -9.1864 -7.7365 -7.0143 -3.9308 -3.4027 -3.2325 -2.8195 -2.0202 -1.8716 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1678 -9.4324 -6.6047 -5.8850 -4.9471 -4.2911 -4.1675 -3.4684 -2.2198 -0.9510 the Fermi energy is -3.7974 ev ! total energy = -49.52282323 Ry Harris-Foulkes estimate = -49.52282430 Ry estimated scf accuracy < 0.00000031 Ry The total energy is the sum of the following terms: one-electron contribution = -320.56016634 Ry hartree contribution = 161.03282371 Ry xc contribution = -39.22499245 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00258538 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000027 -0.00000057 -0.00045884 atom 2 type 1 force = -0.00000057 -0.00000011 -0.00046445 atom 3 type 1 force = 0.00000097 0.00000138 -0.00046714 atom 4 type 1 force = -0.00000066 -0.00000070 -0.00045565 Total force = 0.000923 Total SCF correction = 0.000311 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 = -49.5228232292 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_m002.save init_run : 0.56s CPU 0.69s WALL ( 1 calls) electrons : 9.52s CPU 17.98s WALL ( 1 calls) forces : 0.29s CPU 0.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.36s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 8.26s CPU 15.77s WALL ( 11 calls) sum_band : 0.81s CPU 1.54s WALL ( 11 calls) v_of_rho : 0.35s CPU 0.49s WALL ( 11 calls) newd : 0.08s CPU 0.11s WALL ( 11 calls) mix_rho : 0.02s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 432 calls) cegterg : 8.03s CPU 15.42s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 198 calls) addusdens : 0.10s CPU 0.14s WALL ( 11 calls) Called by *egterg: h_psi : 4.52s CPU 8.87s WALL ( 1116 calls) s_psi : 0.32s CPU 0.41s WALL ( 1116 calls) g_psi : 0.02s CPU 0.05s WALL ( 900 calls) cdiaghg : 0.47s CPU 0.82s WALL ( 1080 calls) Called by h_psi: h_psi:pot : 4.49s CPU 8.81s WALL ( 1116 calls) h_psi:calbec : 0.54s CPU 0.97s WALL ( 1116 calls) vloc_psi : 3.61s CPU 7.42s WALL ( 1116 calls) add_vuspsi : 0.34s CPU 0.41s WALL ( 1116 calls) General routines calbec : 0.70s CPU 1.34s WALL ( 1386 calls) fft : 0.16s CPU 0.34s WALL ( 158 calls) fftw : 3.58s CPU 7.85s WALL ( 16866 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 2.23s CPU 5.96s WALL ( 17024 calls) PWSCF : 10.46s CPU 19.48s WALL This run was terminated on: 10:33:23 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=