Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:33:23 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... Atomic positions and unit cell read from directory: /home/giannozz/espresso/espresso/tmp/pwscf.save/ bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 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 a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 28 gaussian broad. (Ry)= 0.0500 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185 k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556 k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556 k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556 k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556 k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556 k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556 k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111 k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111 k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111 k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111 k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556 k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111 k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111 k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111 k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556 k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111 k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556 k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185 k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556 k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556 k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556 k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556 k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111 k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111 k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556 k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185 k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 113, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 4, 4) The potential is recalculated from file : /home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 0.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 8.8 total cpu time spent up to now is 0.23 secs End of band structure calculation k =-0.0833 0.0833 0.0833 band energies (ev): -2.9919 18.4611 20.5664 20.5664 k =-0.2500 0.2500-0.0833 band energies (ev): -1.9384 14.0224 17.0320 21.4887 k =-0.4167 0.4167-0.2500 band energies (ev): 0.6357 8.0207 16.5640 19.8674 k = 0.4167-0.4167 0.5833 band energies (ev): 3.1421 4.6441 17.4635 18.1210 k = 0.2500-0.2500 0.4167 band energies (ev): -0.3863 9.9152 17.6642 19.2617 k = 0.0833-0.0833 0.2500 band energies (ev): -2.4637 16.2599 18.4965 19.8042 k =-0.0833 0.4167 0.0833 band energies (ev): -1.4192 14.4151 16.7823 18.0723 k =-0.2500 0.5833-0.0833 band energies (ev): 0.6373 10.7422 13.9071 15.3647 k = 0.5833-0.2500 0.7500 band energies (ev): 4.1174 5.6168 12.9263 14.4322 k = 0.4167-0.0833 0.5833 band energies (ev): 1.6480 8.8630 12.1516 16.2069 k = 0.2500 0.0833 0.4167 band energies (ev): -0.9000 12.1574 15.3049 19.3347 k =-0.0833 0.7500 0.0833 band energies (ev): 2.1458 11.0180 12.1106 14.6431 k = 0.7500-0.0833 0.9167 band energies (ev): 5.0320 8.2172 9.3932 12.6530 k = 0.5833 0.0833 0.7500 band energies (ev): 5.0886 6.4961 9.7756 13.9434 k = 0.4167 0.2500 0.5833 band energies (ev): 2.1486 6.5771 15.2206 16.6576 k =-0.0833-0.9167 0.0833 band energies (ev): 4.5527 7.7741 11.6176 14.2189 k =-0.2500-0.7500-0.0833 band energies (ev): 2.6448 9.7777 11.5101 13.1551 k =-0.0833-0.5833 0.0833 band energies (ev): 0.1275 13.0050 14.7972 15.4989 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4187 11.7930 19.3981 19.3981 k =-0.4167 0.4167 0.0833 band energies (ev): 0.1277 10.2826 13.5498 19.4284 k = 0.4167-0.4167 0.9167 band energies (ev): 3.1446 7.4409 10.7445 16.8140 k = 0.2500-0.2500 0.7500 band energies (ev): 3.1403 7.5229 12.0337 15.5085 k =-0.2500 0.5833 0.2500 band energies (ev): 1.1427 8.4840 15.7136 16.3677 k = 0.5833-0.2500 1.0833 band energies (ev): 3.6331 7.9101 11.1271 12.6579 k = 0.4167-0.0833 0.9167 band energies (ev): 5.9794 7.4187 9.2073 10.9213 k =-0.2500-1.0833 0.2500 band energies (ev): 5.5040 7.0195 8.8395 15.0804 k =-0.4167 0.4167 0.4167 band energies (ev): 1.6472 6.1009 19.4348 19.4348 k = 0.4167-0.4167 1.2500 band energies (ev): 3.6336 5.1285 13.8981 17.2487 the Fermi energy is 8.2521 ev Writing output data file pwscf.save PWSCF : 0.33s CPU time, 0.35s wall time init_run : 0.01s CPU electrons : 0.16s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.16s CPU v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg) cegterg : 0.13s CPU ( 28 calls, 0.004 s avg) Called by *egterg: h_psi : 0.11s CPU ( 302 calls, 0.000 s avg) g_psi : 0.00s CPU ( 246 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 274 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 302 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 302 calls, 0.000 s avg) cft3 : 0.00s CPU ( 3 calls, 0.000 s avg) cft3s : 0.10s CPU ( 2178 calls, 0.000 s avg) davcio : 0.00s CPU ( 28 calls, 0.000 s avg)