mirror of https://gitlab.com/QEF/q-e.git
181 lines
6.7 KiB
Plaintext
181 lines
6.7 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:38: 6
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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) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 10.200000 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 Si read from file Si.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 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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Si 4.00 28.08600 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
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NL pseudopotentials 0.02 Mb ( 192, 8)
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Each V/rho on FFT grid 0.06 Mb ( 4096)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.09 Mb ( 192, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
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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 8 atomic wfcs
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total cpu time spent up to now is 0.07 secs
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per-process dynamical memory: 0.9 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-08, avg # of iterations = 12.8
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total cpu time spent up to now is 0.24 secs
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End of band structure calculation
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k = 0.1250 0.1250 0.1250 band energies (ev):
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-5.4706 4.7382 6.0279 6.0279 8.8974 9.3395 9.3395 11.1523
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k = 0.1250 0.1250 0.3750 band energies (ev):
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-4.9390 3.1208 4.9509 5.0618 8.4665 10.1046 10.8682 11.1190
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k = 0.1250 0.1250 0.6250 band energies (ev):
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-3.8735 1.4228 3.5622 4.0290 7.6390 9.1995 12.3955 12.7019
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k = 0.1250 0.1250 0.8750 band energies (ev):
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-2.3492 -0.4822 2.7535 3.5416 7.1512 8.2502 14.7059 14.7522
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k = 0.1250 0.3750 0.3750 band energies (ev):
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-4.4237 1.6761 3.9439 5.5190 9.0810 10.0402 10.2089 12.6374
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k = 0.1250 0.3750 0.6250 band energies (ev):
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-3.4357 0.4677 2.9038 4.3187 9.2003 9.9002 11.3756 12.3445
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k = 0.1250 0.3750 0.8750 band energies (ev):
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-2.1560 -0.5888 2.1105 3.2455 8.6854 10.6099 11.6524 13.8332
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k = 0.1250 0.6250 0.6250 band energies (ev):
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-2.6862 -0.3462 2.2032 4.3656 8.1405 11.8301 11.8827 13.3481
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k = 0.3750 0.3750 0.3750 band energies (ev):
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-3.9543 0.3153 5.1954 5.1954 8.0459 9.8187 9.8187 14.0525
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k = 0.3750 0.3750 0.6250 band energies (ev):
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-3.1964 -0.5070 3.9935 4.6986 8.5444 9.8720 10.4853 13.7251
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highest occupied, lowest unoccupied level (ev): 6.0279 7.1512
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Writing output data file pwscf.save
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PWSCF : 0.31s CPU time, 0.32s wall time
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init_run : 0.02s 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 : 0.16s 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 ( 10 calls, 0.000 s avg)
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cegterg : 0.15s CPU ( 10 calls, 0.015 s avg)
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Called by *egterg:
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h_psi : 0.10s CPU ( 148 calls, 0.001 s avg)
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g_psi : 0.01s CPU ( 128 calls, 0.000 s avg)
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cdiaghg : 0.03s CPU ( 138 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 148 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 148 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
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cft3s : 0.08s CPU ( 1608 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 10 calls, 0.000 s avg)
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