Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32:27 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 ================================= Ordinary Periodic Boundary Conditions 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 0.8 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 = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 1.7 negative rho (up, down): 1.049E-04 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -49.52137436 Ry Harris-Foulkes estimate = -49.54102001 Ry estimated scf accuracy < 0.07930349 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 1.0 negative rho (up, down): 2.209E-05 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -49.51396689 Ry Harris-Foulkes estimate = -49.52360241 Ry estimated scf accuracy < 0.02434576 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.0 negative rho (up, down): 1.207E-06 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -49.51667263 Ry Harris-Foulkes estimate = -49.51707206 Ry estimated scf accuracy < 0.00107868 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 2.6 negative rho (up, down): 2.171E-07 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -49.51681370 Ry Harris-Foulkes estimate = -49.51700289 Ry estimated scf accuracy < 0.00040656 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 1.6 total cpu time spent up to now is 4.7 secs total energy = -49.51687682 Ry Harris-Foulkes estimate = -49.51687572 Ry estimated scf accuracy < 0.00000124 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.6 total cpu time spent up to now is 5.8 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -9.1596 -5.5840 -5.5840 -3.8760 -3.8760 -3.1140 -2.0986 -1.2263 0.0687 0.1210 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446 -0.8091 0.3518 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051 -0.4696 0.8100 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051 -0.4696 0.8099 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446 -0.8091 0.3518 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -9.1596 -5.5840 -5.5840 -3.8760 -3.8760 -3.1140 -2.0986 -1.2263 0.0688 0.1210 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446 -0.8091 0.3518 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -8.6637 -6.4724 -6.4723 -4.3178 -2.6390 -2.0825 -2.0824 -0.7697 -0.5752 -0.5752 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701 -0.2701 -0.1095 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701 -0.2701 -0.1095 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -8.6637 -6.4724 -6.4723 -4.3178 -2.6390 -2.0825 -2.0824 -0.7697 -0.5752 -0.5752 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -8.9115 -6.7167 -5.3398 -3.6483 -3.1974 -2.8764 -2.3044 -1.7446 -0.8091 0.3518 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051 -0.4696 0.8100 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701 -0.2701 -0.1095 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -7.6781 -6.9463 -6.9463 -6.2183 -1.6964 -1.0005 -1.0004 -0.3071 0.0778 0.1415 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -7.6781 -6.9463 -6.9463 -6.2183 -1.6964 -1.0005 -1.0004 -0.3069 0.0778 0.1415 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -8.1701 -7.4358 -5.9860 -5.2638 -2.1673 -1.6525 -1.4694 -1.0701 -0.2701 -0.1095 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -8.4173 -7.6818 -4.8542 -4.1345 -3.1969 -2.5410 -2.4039 -1.7051 -0.4696 0.8099 the Fermi energy is -2.0474 ev ! total energy = -49.51687848 Ry Harris-Foulkes estimate = -49.51687878 Ry estimated scf accuracy < 0.00000080 Ry The total energy is the sum of the following terms: one-electron contribution = -30.14379857 Ry hartree contribution = 16.59991850 Ry xc contribution = -39.21883267 Ry ewald contribution = 3.24848002 Ry smearing contrib. (-TS) = -0.00264575 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000012 -0.00000045 -0.00000015 atom 2 type 1 force = -0.00000012 0.00000026 0.00000014 atom 3 type 1 force = -0.00000021 0.00000046 0.00000002 atom 4 type 1 force = 0.00000021 -0.00000027 -0.00000001 Total force = 0.000001 Total SCF correction = 0.000014 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file Al001_pbc.save init_run : 0.49s CPU 0.78s WALL ( 1 calls) electrons : 3.45s CPU 4.95s WALL ( 1 calls) forces : 0.26s CPU 0.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.36s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 2.84s CPU 4.18s WALL ( 7 calls) sum_band : 0.44s CPU 0.55s WALL ( 7 calls) v_of_rho : 0.11s CPU 0.15s WALL ( 7 calls) newd : 0.04s CPU 0.06s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 288 calls) cegterg : 2.72s CPU 4.03s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 126 calls) addusdens : 0.05s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 1.84s CPU 2.72s WALL ( 395 calls) s_psi : 0.14s CPU 0.18s WALL ( 395 calls) g_psi : 0.02s CPU 0.01s WALL ( 251 calls) cdiaghg : 0.11s CPU 0.14s WALL ( 359 calls) Called by h_psi: h_psi:pot : 1.81s CPU 2.70s WALL ( 395 calls) h_psi:calbec : 0.21s CPU 0.31s WALL ( 395 calls) vloc_psi : 1.46s CPU 2.20s WALL ( 395 calls) add_vuspsi : 0.14s CPU 0.18s WALL ( 395 calls) General routines calbec : 0.38s CPU 0.55s WALL ( 593 calls) fft : 0.05s CPU 0.15s WALL ( 105 calls) fftw : 1.54s CPU 2.20s WALL ( 7962 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 0.78s CPU 1.34s WALL ( 8067 calls) PWSCF : 4.30s CPU 6.33s WALL This run was terminated on: 10:32:34 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=