mirror of https://gitlab.com/QEF/q-e.git
270 lines
9.4 KiB
Plaintext
270 lines
9.4 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:33:24
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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Atomic positions and unit cell read from directory:
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/home/giannozz/espresso/espresso/tmp/pwscf.save/
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 28 (tetrahedron method)
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185
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k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556
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k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556
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k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556
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k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556
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k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556
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k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556
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k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111
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k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111
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k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111
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k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111
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k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556
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k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111
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k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111
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k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111
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k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556
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k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111
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k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556
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k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185
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k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556
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k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556
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k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556
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k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556
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k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111
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k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111
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k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556
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k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185
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k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
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NL pseudopotentials 0.01 Mb ( 113, 4)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.03 Mb ( 113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 4)
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The potential is recalculated from file :
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/home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 9 atomic wfcs
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total cpu time spent up to now is 0.15 secs
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per-process dynamical memory: 0.7 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-08, avg # of iterations = 8.8
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total cpu time spent up to now is 0.31 secs
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End of band structure calculation
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k =-0.0833 0.0833 0.0833 band energies (ev):
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-2.9935 18.4585 20.5639 20.5639
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k =-0.2500 0.2500-0.0833 band energies (ev):
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-1.9400 14.0199 17.0300 21.4859
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k =-0.4167 0.4167-0.2500 band energies (ev):
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0.6340 8.0186 16.5620 19.8648
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k = 0.4167-0.4167 0.5833 band energies (ev):
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3.1405 4.6421 17.4616 18.1187
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k = 0.2500-0.2500 0.4167 band energies (ev):
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-0.3879 9.9130 17.6620 19.2602
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k = 0.0833-0.0833 0.2500 band energies (ev):
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-2.4653 16.2574 18.4942 19.8016
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k =-0.0833 0.4167 0.0833 band energies (ev):
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-1.4208 14.4126 16.7801 18.0700
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k =-0.2500 0.5833-0.0833 band energies (ev):
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0.6356 10.7399 13.9058 15.3624
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k = 0.5833-0.2500 0.7500 band energies (ev):
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4.1158 5.6148 12.9250 14.4298
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k = 0.4167-0.0833 0.5833 band energies (ev):
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1.6463 8.8607 12.1502 16.2047
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k = 0.2500 0.0833 0.4167 band energies (ev):
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-0.9017 12.1550 15.3031 19.3325
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k =-0.0833 0.7500 0.0833 band energies (ev):
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2.1441 11.0169 12.1078 14.6409
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k = 0.7500-0.0833 0.9167 band energies (ev):
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5.0300 8.2166 9.3904 12.6509
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k = 0.5833 0.0833 0.7500 band energies (ev):
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5.0870 6.4938 9.7743 13.9412
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k = 0.4167 0.2500 0.5833 band energies (ev):
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2.1470 6.5751 15.2190 16.6553
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k =-0.0833-0.9167 0.0833 band energies (ev):
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4.5507 7.7732 11.6149 14.2168
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k =-0.2500-0.7500-0.0833 band energies (ev):
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2.6431 9.7755 11.5088 13.1528
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k =-0.0833-0.5833 0.0833 band energies (ev):
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0.1259 13.0026 14.7958 15.4968
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k =-0.2500 0.2500 0.2500 band energies (ev):
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-1.4203 11.7908 19.3957 19.3957
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k =-0.4167 0.4167 0.0833 band energies (ev):
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0.1261 10.2803 13.5483 19.4259
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k = 0.4167-0.4167 0.9167 band energies (ev):
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3.1429 7.4386 10.7432 16.8118
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k = 0.2500-0.2500 0.7500 band energies (ev):
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3.1386 7.5209 12.0322 15.5063
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k =-0.2500 0.5833 0.2500 band energies (ev):
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1.1411 8.4820 15.7121 16.3655
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k = 0.5833-0.2500 1.0833 band energies (ev):
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3.6314 7.9079 11.1263 12.6554
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k = 0.4167-0.0833 0.9167 band energies (ev):
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5.9775 7.4165 9.2065 10.9189
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k =-0.2500-1.0833 0.2500 band energies (ev):
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5.5021 7.0177 8.8380 15.0783
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k =-0.4167 0.4167 0.4167 band energies (ev):
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1.6455 6.0989 19.4324 19.4324
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k = 0.4167-0.4167 1.2500 band energies (ev):
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3.6320 5.1264 13.8964 17.2464
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the Fermi energy is 8.3046 ev
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Writing output data file pwscf.save
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PWSCF : 0.65s CPU time, 0.68s wall time
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init_run : 0.01s CPU
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electrons : 0.16s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.15s CPU
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v_of_rho : 0.00s CPU
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
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cegterg : 0.12s CPU ( 28 calls, 0.004 s avg)
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Called by *egterg:
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h_psi : 0.12s CPU ( 302 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 246 calls, 0.000 s avg)
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cdiaghg : 0.02s CPU ( 274 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 302 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 302 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
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cft3s : 0.10s CPU ( 2178 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 28 calls, 0.000 s avg)
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