Program PWSCF v.6.3rc starts on 27Jun2018 at 10:35:54 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 Serial version 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 Found symmetry operation: I + ( -0.5000 0.0000 0.0000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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/javad/Test/q-e-qe.6.3-rc2/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 > 44.64 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 = 3.56E-04, avg # of iterations = 4.2 negative rho (up, down): 9.324E-05 0.000E+00 total cpu time spent up to now is 6.7 secs total energy = -49.52116930 Ry Harris-Foulkes estimate = -49.54033176 Ry estimated scf accuracy < 0.07763801 Ry iteration # 2 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 1.0 negative rho (up, down): 8.425E-06 0.000E+00 total cpu time spent up to now is 8.2 secs total energy = -49.51164454 Ry Harris-Foulkes estimate = -49.52317190 Ry estimated scf accuracy < 0.02708729 Ry iteration # 3 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.6 negative rho (up, down): 4.590E-07 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -49.51558698 Ry Harris-Foulkes estimate = -49.51583066 Ry estimated scf accuracy < 0.00079766 Ry iteration # 4 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 5.6 negative rho (up, down): 3.704E-08 0.000E+00 total cpu time spent up to now is 13.2 secs total energy = -49.51669541 Ry Harris-Foulkes estimate = -49.51671508 Ry estimated scf accuracy < 0.00005958 Ry iteration # 5 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 4.6 total cpu time spent up to now is 15.8 secs total energy = -49.51672291 Ry Harris-Foulkes estimate = -49.51672127 Ry estimated scf accuracy < 0.00000406 Ry iteration # 6 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.8 total cpu time spent up to now is 18.2 secs total energy = -49.51672075 Ry Harris-Foulkes estimate = -49.51672683 Ry estimated scf accuracy < 0.00001178 Ry iteration # 7 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.3 secs total energy = -49.51672276 Ry Harris-Foulkes estimate = -49.51672400 Ry estimated scf accuracy < 0.00000223 Ry iteration # 8 ecut= 20.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.1 total cpu time spent up to now is 21.8 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3516 -7.7761 -7.7761 -6.0676 -6.0676 -5.3119 -4.2903 -3.4174 -2.1241 -2.0765 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1035 -8.9087 -7.5319 -5.8399 -5.3893 -5.0743 -4.4961 -3.9360 -3.0068 -1.8455 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6092 -9.8738 -7.0463 -6.3265 -5.3884 -4.7325 -4.6017 -3.9028 -2.6612 -1.3873 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6092 -9.8738 -7.0463 -6.3265 -5.3884 -4.7325 -4.6017 -3.9028 -2.6612 -1.3873 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1035 -8.9087 -7.5319 -5.8399 -5.3893 -5.0743 -4.4961 -3.9360 -3.0068 -1.8455 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3516 -7.7761 -7.7761 -6.0676 -6.0676 -5.3119 -4.2903 -3.4174 -2.1241 -2.0765 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1035 -8.9087 -7.5319 -5.8399 -5.3893 -5.0743 -4.4961 -3.9360 -3.0068 -1.8456 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8557 -8.6643 -8.6643 -6.5097 -4.8369 -4.2741 -4.2741 -2.9607 -2.7728 -2.7728 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3621 -9.6278 -8.1779 -7.4558 -4.3651 -3.8440 -3.6672 -3.2615 -2.4615 -2.3071 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3621 -9.6278 -8.1779 -7.4558 -4.3651 -3.8440 -3.6672 -3.2615 -2.4615 -2.3071 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8557 -8.6643 -8.6643 -6.5097 -4.8369 -4.2741 -4.2741 -2.9607 -2.7728 -2.7728 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1035 -8.9087 -7.5319 -5.8399 -5.3893 -5.0743 -4.4961 -3.9360 -3.0068 -1.8456 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6092 -9.8738 -7.0462 -6.3265 -5.3884 -4.7325 -4.6017 -3.9028 -2.6612 -1.3873 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3621 -9.6278 -8.1779 -7.4558 -4.3651 -3.8440 -3.6672 -3.2615 -2.4615 -2.3071 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8701 -9.1383 -9.1383 -8.4103 -3.8941 -3.1981 -3.1981 -2.5047 -2.1135 -2.0495 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8701 -9.1383 -9.1383 -8.4103 -3.8941 -3.1981 -3.1981 -2.5046 -2.1136 -2.0495 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3621 -9.6278 -8.1779 -7.4558 -4.3651 -3.8440 -3.6672 -3.2615 -2.4616 -2.3071 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6092 -9.8738 -7.0462 -6.3265 -5.3884 -4.7325 -4.6017 -3.9028 -2.6612 -1.3873 the Fermi energy is -4.2508 ev ! total energy = -49.51672315 Ry Harris-Foulkes estimate = -49.51672309 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 30.18621482 Ry hartree contribution = -14.53374619 Ry xc contribution = -39.22071251 Ry ewald contribution = -25.94825331 Ry smearing contrib. (-TS) = -0.00022597 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000011 0.00000034 -0.00000014 atom 2 type 1 force = -0.00000017 0.00000085 -0.00000017 atom 3 type 1 force = -0.00000058 -0.00000058 0.00000008 atom 4 type 1 force = 0.00000064 -0.00000061 -0.00000045 Total force = 0.000002 Total SCF correction = 0.000005 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file Al001_bc1.save/ init_run : 1.93s CPU 1.96s WALL ( 1 calls) electrons : 19.60s CPU 19.80s WALL ( 1 calls) forces : 0.78s CPU 0.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 0.98s WALL ( 1 calls) potinit : 0.27s CPU 0.28s WALL ( 1 calls) hinit0 : 0.66s CPU 0.66s WALL ( 1 calls) Called by electrons: c_bands : 16.04s CPU 16.18s WALL ( 9 calls) sum_band : 2.34s CPU 2.38s WALL ( 9 calls) v_of_rho : 1.07s CPU 1.09s WALL ( 9 calls) newd : 0.20s CPU 0.20s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.49s WALL ( 360 calls) cegterg : 15.62s CPU 15.78s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 162 calls) addusdens : 0.17s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 11.53s CPU 11.60s WALL ( 677 calls) s_psi : 0.79s CPU 0.77s WALL ( 677 calls) g_psi : 0.17s CPU 0.17s WALL ( 497 calls) cdiaghg : 0.20s CPU 0.19s WALL ( 641 calls) Called by h_psi: h_psi:pot : 11.46s CPU 11.54s WALL ( 677 calls) h_psi:calbec : 0.75s CPU 0.76s WALL ( 677 calls) vloc_psi : 9.92s CPU 10.01s WALL ( 677 calls) add_vuspsi : 0.79s CPU 0.77s WALL ( 677 calls) General routines calbec : 1.09s CPU 1.10s WALL ( 911 calls) fft : 0.18s CPU 0.19s WALL ( 112 calls) ffts : 0.02s CPU 0.02s WALL ( 9 calls) fftw : 10.08s CPU 10.13s WALL ( 11834 calls) PWSCF : 22.41s CPU 22.65s WALL This run was terminated on: 10:36:17 27Jun2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=