Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:33:24 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 (tetrahedron method) 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 0.15 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 0.31 secs End of band structure calculation k =-0.0833 0.0833 0.0833 band energies (ev): -2.9935 18.4585 20.5639 20.5639 k =-0.2500 0.2500-0.0833 band energies (ev): -1.9400 14.0199 17.0300 21.4859 k =-0.4167 0.4167-0.2500 band energies (ev): 0.6340 8.0186 16.5620 19.8648 k = 0.4167-0.4167 0.5833 band energies (ev): 3.1405 4.6421 17.4616 18.1187 k = 0.2500-0.2500 0.4167 band energies (ev): -0.3879 9.9130 17.6620 19.2602 k = 0.0833-0.0833 0.2500 band energies (ev): -2.4653 16.2574 18.4942 19.8016 k =-0.0833 0.4167 0.0833 band energies (ev): -1.4208 14.4126 16.7801 18.0700 k =-0.2500 0.5833-0.0833 band energies (ev): 0.6356 10.7399 13.9058 15.3624 k = 0.5833-0.2500 0.7500 band energies (ev): 4.1158 5.6148 12.9250 14.4298 k = 0.4167-0.0833 0.5833 band energies (ev): 1.6463 8.8607 12.1502 16.2047 k = 0.2500 0.0833 0.4167 band energies (ev): -0.9017 12.1550 15.3031 19.3325 k =-0.0833 0.7500 0.0833 band energies (ev): 2.1441 11.0169 12.1078 14.6409 k = 0.7500-0.0833 0.9167 band energies (ev): 5.0300 8.2166 9.3904 12.6509 k = 0.5833 0.0833 0.7500 band energies (ev): 5.0870 6.4938 9.7743 13.9412 k = 0.4167 0.2500 0.5833 band energies (ev): 2.1470 6.5751 15.2190 16.6553 k =-0.0833-0.9167 0.0833 band energies (ev): 4.5507 7.7732 11.6149 14.2168 k =-0.2500-0.7500-0.0833 band energies (ev): 2.6431 9.7755 11.5088 13.1528 k =-0.0833-0.5833 0.0833 band energies (ev): 0.1259 13.0026 14.7958 15.4968 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4203 11.7908 19.3957 19.3957 k =-0.4167 0.4167 0.0833 band energies (ev): 0.1261 10.2803 13.5483 19.4259 k = 0.4167-0.4167 0.9167 band energies (ev): 3.1429 7.4386 10.7432 16.8118 k = 0.2500-0.2500 0.7500 band energies (ev): 3.1386 7.5209 12.0322 15.5063 k =-0.2500 0.5833 0.2500 band energies (ev): 1.1411 8.4820 15.7121 16.3655 k = 0.5833-0.2500 1.0833 band energies (ev): 3.6314 7.9079 11.1263 12.6554 k = 0.4167-0.0833 0.9167 band energies (ev): 5.9775 7.4165 9.2065 10.9189 k =-0.2500-1.0833 0.2500 band energies (ev): 5.5021 7.0177 8.8380 15.0783 k =-0.4167 0.4167 0.4167 band energies (ev): 1.6455 6.0989 19.4324 19.4324 k = 0.4167-0.4167 1.2500 band energies (ev): 3.6320 5.1264 13.8964 17.2464 the Fermi energy is 8.3046 ev Writing output data file pwscf.save PWSCF : 0.65s CPU time, 0.68s 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 : 0.15s CPU v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg) cegterg : 0.12s CPU ( 28 calls, 0.004 s avg) Called by *egterg: h_psi : 0.12s CPU ( 302 calls, 0.000 s avg) g_psi : 0.00s CPU ( 246 calls, 0.000 s avg) cdiaghg : 0.02s 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)