Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:10:45 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 Serial version Reading input from metal-tetrahedra-2.in 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 Atomic positions and unit cell read from directory: /tmp/save/pwscf.save/ G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 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 ( 1 1 0 0 0 0) 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 alat) 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/alat) 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 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, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 28 (tetrahedron method) cart. coord. in units 2pi/alat 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 Dense grid: 869 G-vectors FFT dimensions: ( 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 : /tmp/save/pwscf.save/charge-density.dat Starting wfc are 4 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 10.4 total cpu time spent up to now is 0.2 secs End of band structure calculation k =-0.0833 0.0833 0.0833 ( 113 PWs) bands (ev): -2.9919 18.4612 20.5665 20.5665 k =-0.2500 0.2500-0.0833 ( 103 PWs) bands (ev): -1.9383 14.0225 17.0322 21.4889 k =-0.4167 0.4167-0.2500 ( 103 PWs) bands (ev): 0.6357 8.0208 16.5641 19.8675 k = 0.4167-0.4167 0.5833 ( 102 PWs) bands (ev): 3.1422 4.6442 17.4636 18.1211 k = 0.2500-0.2500 0.4167 ( 104 PWs) bands (ev): -0.3862 9.9153 17.6644 19.2618 k = 0.0833-0.0833 0.2500 ( 107 PWs) bands (ev): -2.4637 16.2601 18.4967 19.8043 k =-0.0833 0.4167 0.0833 ( 106 PWs) bands (ev): -1.4191 14.4152 16.7824 18.0724 k =-0.2500 0.5833-0.0833 ( 103 PWs) bands (ev): 0.6374 10.7424 13.9072 15.3648 k = 0.5833-0.2500 0.7500 ( 102 PWs) bands (ev): 4.1174 5.6169 12.9264 14.4323 k = 0.4167-0.0833 0.5833 ( 103 PWs) bands (ev): 1.6480 8.8631 12.1516 16.2070 k = 0.2500 0.0833 0.4167 ( 103 PWs) bands (ev): -0.9000 12.1576 15.3050 19.3348 k =-0.0833 0.7500 0.0833 ( 105 PWs) bands (ev): 2.1459 11.0180 12.1107 14.6432 k = 0.7500-0.0833 0.9167 ( 104 PWs) bands (ev): 5.0321 8.2172 9.3933 12.6531 k = 0.5833 0.0833 0.7500 ( 102 PWs) bands (ev): 5.0887 6.4962 9.7757 13.9435 k = 0.4167 0.2500 0.5833 ( 103 PWs) bands (ev): 2.1487 6.5772 15.2207 16.6577 k =-0.0833-0.9167 0.0833 ( 104 PWs) bands (ev): 4.5528 7.7741 11.6177 14.2190 k =-0.2500-0.7500-0.0833 ( 104 PWs) bands (ev): 2.6449 9.7778 11.5101 13.1552 k =-0.0833-0.5833 0.0833 ( 103 PWs) bands (ev): 0.1276 13.0052 14.7973 15.4990 k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4186 11.7931 19.3982 19.3982 k =-0.4167 0.4167 0.0833 ( 100 PWs) bands (ev): 0.1278 10.2828 13.5499 19.4285 k = 0.4167-0.4167 0.9167 ( 103 PWs) bands (ev): 3.1447 7.4410 10.7446 16.8142 k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1403 7.5230 12.0338 15.5086 k =-0.2500 0.5833 0.2500 ( 105 PWs) bands (ev): 1.1428 8.4841 15.7136 16.3678 k = 0.5833-0.2500 1.0833 ( 105 PWs) bands (ev): 3.6332 7.9102 11.1272 12.6580 k = 0.4167-0.0833 0.9167 ( 105 PWs) bands (ev): 5.9795 7.4188 9.2074 10.9215 k =-0.2500-1.0833 0.2500 ( 102 PWs) bands (ev): 5.5041 7.0196 8.8396 15.0805 k =-0.4167 0.4167 0.4167 ( 105 PWs) bands (ev): 1.6473 6.1010 19.4349 19.4349 k = 0.4167-0.4167 1.2500 ( 103 PWs) bands (ev): 3.6337 5.1286 13.8981 17.2488 the Fermi energy is 8.3065 ev Writing output data file pwscf.save init_run : 0.01s CPU 0.01s WALL ( 1 calls) electrons : 0.10s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.10s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) cegterg : 0.09s CPU 0.09s WALL ( 28 calls) Called by sum_band: Called by *egterg: h_psi : 0.07s CPU 0.07s WALL ( 348 calls) g_psi : 0.00s CPU 0.00s WALL ( 292 calls) cdiaghg : 0.01s CPU 0.02s WALL ( 320 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 348 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 348 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 0.06s CPU 0.06s WALL ( 2082 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) PWSCF : 0.44s CPU 0.47s WALL This run was terminated on: 12:10:46 8Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=