Program PWSCF v.6.3rc starts on 27Jun2018 at 13:10:17 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes 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 = 2655.9321 (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: Vacuum-Slab-Vacuum grid points for fit at edges = 4 celldm(1)= 10.822273 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/giannozz/q-e/pseudo/Al.pbe-n-van.UPF MD5 check sum: 7566c5063daaae272cbecbcc55874297 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 Methfessel-Paxton 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 > 11.25 MB Estimated total dynamical RAM > 44.98 MB 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 wfcs are 16 randomized atomic wfcs total cpu time spent up to now is 2.1 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 4.3 negative rho (up, down): 9.330E-05 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -49.52119151 Ry Harris-Foulkes estimate = -49.54032596 Ry estimated scf accuracy < 0.07752347 Ry iteration # 2 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 1.0 negative rho (up, down): 8.497E-06 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -49.51171702 Ry Harris-Foulkes estimate = -49.52319474 Ry estimated scf accuracy < 0.02700302 Ry iteration # 3 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.3 negative rho (up, down): 4.204E-07 0.000E+00 total cpu time spent up to now is 8.2 secs total energy = -49.51555281 Ry Harris-Foulkes estimate = -49.51579364 Ry estimated scf accuracy < 0.00076829 Ry iteration # 4 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 5.6 negative rho (up, down): 6.214E-08 0.000E+00 total cpu time spent up to now is 10.7 secs total energy = -49.51670599 Ry Harris-Foulkes estimate = -49.51670649 Ry estimated scf accuracy < 0.00002013 Ry iteration # 5 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 5.3 total cpu time spent up to now is 12.9 secs total energy = -49.51672257 Ry Harris-Foulkes estimate = -49.51672179 Ry estimated scf accuracy < 0.00000538 Ry iteration # 6 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.1 total cpu time spent up to now is 14.1 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133 -2.1203 -2.0725 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320 -3.0030 -1.8417 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990 -2.6570 -1.3836 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990 -2.6572 -1.3836 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320 -3.0030 -1.8416 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133 -2.1201 -2.0725 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320 -3.0030 -1.8417 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2702 -2.9567 -2.7690 -2.7690 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575 -2.4574 -2.3032 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575 -2.4573 -2.3032 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2701 -2.9566 -2.7690 -2.7690 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320 -3.0030 -1.8417 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990 -2.6572 -1.3834 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575 -2.4574 -2.3032 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5007 -2.1095 -2.0455 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5004 -2.1095 -2.0454 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575 -2.4574 -2.3033 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990 -2.6572 -1.3835 the Fermi energy is -4.2469 ev ! total energy = -49.51672296 Ry Harris-Foulkes estimate = -49.51672309 Ry estimated scf accuracy < 0.00000070 Ry The total energy is the sum of the following terms: one-electron contribution = 30.18424604 Ry hartree contribution = -14.53155633 Ry xc contribution = -39.22093389 Ry ewald contribution = -25.94825331 Ry smearing contrib. (-TS) = -0.00022547 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000048 -0.00000031 -0.00000523 atom 2 type 1 force = -0.00000086 0.00000398 -0.00000351 atom 3 type 1 force = -0.00000030 -0.00000013 -0.00000468 atom 4 type 1 force = 0.00000068 -0.00000354 -0.00000473 Total force = 0.000011 Total SCF correction = 0.000115 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file Al001_bc1.save/ init_run : 0.52s CPU 1.52s WALL ( 1 calls) electrons : 5.34s CPU 12.05s WALL ( 1 calls) forces : 0.15s CPU 0.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.97s WALL ( 1 calls) potinit : 0.08s CPU 0.20s WALL ( 1 calls) hinit0 : 0.12s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 4.37s CPU 9.99s WALL ( 7 calls) sum_band : 0.74s CPU 1.62s WALL ( 7 calls) v_of_rho : 0.17s CPU 0.35s WALL ( 7 calls) newd : 0.04s CPU 0.08s WALL ( 7 calls) mix_rho : 0.03s CPU 0.07s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 288 calls) cegterg : 4.28s CPU 9.58s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 126 calls) addusdens : 0.02s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 3.21s CPU 7.79s WALL ( 546 calls) s_psi : 0.05s CPU 0.10s WALL ( 546 calls) g_psi : 0.14s CPU 0.11s WALL ( 402 calls) cdiaghg : 0.18s CPU 0.24s WALL ( 510 calls) Called by h_psi: h_psi:pot : 3.17s CPU 7.75s WALL ( 546 calls) h_psi:calbec : 0.23s CPU 0.69s WALL ( 546 calls) vloc_psi : 2.75s CPU 6.89s WALL ( 546 calls) add_vuspsi : 0.19s CPU 0.17s WALL ( 546 calls) General routines calbec : 0.32s CPU 0.92s WALL ( 744 calls) fft : 0.10s CPU 0.37s WALL ( 90 calls) ffts : 0.00s CPU 0.04s WALL ( 7 calls) fftw : 2.81s CPU 7.50s WALL ( 9502 calls) Parallel routines fft_scatt_xy : 0.48s CPU 0.55s WALL ( 9599 calls) fft_scatt_yz : 1.10s CPU 5.87s WALL ( 9599 calls) PWSCF : 6.28s CPU 14.52s WALL This run was terminated on: 13:10:31 27Jun2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=