mirror of https://gitlab.com/QEF/q-e.git
Example 35 has been moved to example 24. Removing the files for the
directory example35. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4326 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso
parent
97232438bc
commit
d43659762f
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@ -1,615 +0,0 @@
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Program PWSCF v.3.2cvs starts ...
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Today is 3Sep2007 at 9:52: 0
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Parallel version (MPI)
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Number of processors in use: 1
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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Fixed quantization axis for GGA: 0.000000 1.000000 0.000000
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Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
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Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 27 451 6423 15 163 1411 85 531
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Generating pointlists ...
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new r_m : 0.2917
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-12
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBX PBC (1434)
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Noncollinear calculation without spin-orbit
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celldm(1)= 6.650000 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 Ni read from file NisrPBE.RRKJ3.UPF
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Using radial grid of 1195 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69340 Ni( 1.00)
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8 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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
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k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
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k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
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k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
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k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
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k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
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k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
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k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
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k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
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k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
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k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
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k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
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k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
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k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
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k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
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k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
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k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000
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k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
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k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
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k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500
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k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000
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k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
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k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
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k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
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k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000
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k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
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k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000
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k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
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k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
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k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500
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k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000
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k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500
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k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
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k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500
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k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
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k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
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k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
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k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500
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k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
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k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500
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k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000
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k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500
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k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500
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k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
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k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
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k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
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k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500
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k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
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k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
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k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000
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k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
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k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
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k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
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k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
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k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500
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k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000
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G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18)
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NL pseudopotentials 0.05 Mb ( 179, 18)
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Each V/rho on FFT grid 0.30 Mb ( 19683)
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Each G-vector array 0.05 Mb ( 6423)
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G-vector shells 0.00 Mb ( 115)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.39 Mb ( 358, 72)
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Each subspace H/S matrix 0.08 Mb ( 72, 72)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 18)
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Arrays for rho mixing 2.40 Mb ( 19683, 8)
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Check: negative/imaginary core charge= -0.000003 0.000000
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The potential is recalculated from file :
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ni.save/charge-density.xml
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it, count: 1 0 0
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1.000000 2.000000 3.000000
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Starting wfc are 12 atomic + 6 random wfc
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total cpu time spent up to now is 1.38 secs
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per-process dynamical memory: 9.9 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-14, avg # of iterations = 28.1
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total cpu time spent up to now is 24.51 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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5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215
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12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147
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41.0504 41.0504
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k =-0.1250 0.1250 1.1250 band energies (ev):
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9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
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14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
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30.0902 30.1097
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k =-0.3750 0.3750-0.1250 band energies (ev):
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8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
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12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
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39.6143 39.6733
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k =-0.3750 0.3750 0.8750 band energies (ev):
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10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
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13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
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34.3327 34.3993
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k = 0.3750-0.3750 0.6250 band energies (ev):
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9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
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13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
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36.0279 36.1004
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k = 0.3750-0.3750 1.6250 band energies (ev):
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9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758
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13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607
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39.2791 39.2791
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k = 0.1250-0.1250 0.3750 band energies (ev):
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7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
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13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
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36.7616 36.8172
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k = 0.1250-0.1250 1.3750 band energies (ev):
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9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
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13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
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32.3310 32.3887
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k =-0.1250 0.6250 0.1250 band energies (ev):
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9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
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13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
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32.3310 32.3887
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k =-0.1250 0.6250 1.1250 band energies (ev):
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10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
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13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
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28.3137 28.4117
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k = 0.6250-0.1250 0.8750 band energies (ev):
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10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
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13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
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28.3137 28.4117
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k = 0.6250-0.1250 1.8750 band energies (ev):
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9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
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13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
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32.3310 32.3887
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k = 0.3750 0.1250 0.6250 band energies (ev):
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|
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10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
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13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
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32.8975 32.9706
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|
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k = 0.3750 0.1250 1.6250 band energies (ev):
|
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|
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8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
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12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
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|
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k =-0.1250-0.8750 0.1250 band energies (ev):
|
||||
|
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9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
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14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
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30.0902 30.1097
|
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|
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k =-0.1250-0.8750 1.1250 band energies (ev):
|
||||
|
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9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
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14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
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k =-0.3750 0.3750 0.3750 band energies (ev):
|
||||
|
||||
9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758
|
||||
13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607
|
||||
39.2791 39.2791
|
||||
|
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k =-0.3750 0.3750 1.3750 band energies (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
||||
|
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k = 0.3750-0.3750 1.1250 band energies (ev):
|
||||
|
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10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
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34.3327 34.3993
|
||||
|
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k = 0.3750-0.3750 2.1250 band energies (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
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k =-0.1250-0.3750-0.3750 band energies (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
||||
k =-0.1250-0.3750 0.6250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
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k = 0.3750-0.1250 0.3750 band energies (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
||||
k = 0.3750-0.1250 1.3750 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
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k = 0.6250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
||||
|
||||
k = 0.6250 0.3750 1.3750 band energies (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
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|
||||
k =-0.3750 0.6250-0.3750 band energies (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
||||
|
||||
k =-0.3750 0.6250 0.6250 band energies (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
||||
|
||||
k = 0.3750 0.1250 0.1250 band energies (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k = 0.3750 0.1250 1.1250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.1250 0.3750-0.1250 band energies (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k =-0.1250 0.3750 0.8750 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.6250-0.1250-0.1250 band energies (ev):
|
||||
|
||||
9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
|
||||
13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
|
||||
32.3310 32.3887
|
||||
|
||||
k = 0.6250-0.1250 0.8750 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.1250 0.1250 0.6250 band energies (ev):
|
||||
|
||||
9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
|
||||
13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
|
||||
32.3310 32.3887
|
||||
|
||||
k = 0.1250 0.1250 1.6250 band energies (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k =-0.1250 0.6250-0.8750 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.1250 0.6250 0.1250 band energies (ev):
|
||||
|
||||
9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
|
||||
13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
|
||||
32.3310 32.3887
|
||||
|
||||
k = 0.8750 0.1250 0.6250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.8750 0.1250 1.6250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.6250 0.8750-0.1250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.6250 0.8750 0.8750 band energies (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k =-0.1250 0.8750 0.6250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.1250 0.8750 1.6250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.8750 0.6250-0.1250 band energies (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.8750 0.6250 0.8750 band energies (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k = 0.1250 0.3750-0.6250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k = 0.1250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
||||
k = 0.6250-0.1250 0.3750 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k = 0.6250-0.1250 1.3750 band energies (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
k =-0.3750 0.6250 0.1250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.3750 0.6250 1.1250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k = 0.1250 0.6250 0.3750 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k = 0.1250 0.6250 1.3750 band energies (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
k = 0.6250 0.3750 0.1250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k = 0.6250 0.3750 1.1250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.8750-0.1250-0.1250 band energies (ev):
|
||||
|
||||
9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
||||
14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
||||
k =-0.8750-0.1250 0.8750 band energies (ev):
|
||||
|
||||
9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
||||
14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
||||
k = 0.1250 0.1250-0.8750 band energies (ev):
|
||||
|
||||
9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
||||
14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
||||
k = 0.1250 0.1250 0.1250 band energies (ev):
|
||||
|
||||
5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215
|
||||
12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147
|
||||
41.0504 41.0504
|
||||
|
||||
k = 1.1250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
k = 1.1250 0.3750 1.3750 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.3750 1.1250-0.3750 band energies (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
k =-0.3750 1.1250 0.6250 band energies (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
the Fermi energy is 14.2761 ev
|
||||
|
||||
Writing output data file ni.save
|
||||
|
||||
PWSCF : 24.59s CPU time, 24.98s wall time
|
||||
|
||||
init_run : 1.33s CPU
|
||||
electrons : 23.13s CPU
|
||||
|
||||
|
||||
electrons : 23.13s CPU
|
||||
c_bands : 23.12s CPU
|
||||
v_of_rho : 0.07s CPU
|
||||
v_h : 0.00s CPU
|
||||
v_xc : 0.07s CPU
|
||||
newd : 0.05s CPU
|
||||
|
||||
c_bands : 23.12s CPU
|
||||
init_us_2 : 0.01s CPU ( 64 calls, 0.000 s avg)
|
||||
cegterg : 22.37s CPU ( 137 calls, 0.163 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.66s CPU ( 64 calls, 0.010 s avg)
|
||||
cegterg : 22.37s CPU ( 137 calls, 0.163 s avg)
|
||||
h_psi : 14.01s CPU ( 2000 calls, 0.007 s avg)
|
||||
g_psi : 0.55s CPU ( 1799 calls, 0.000 s avg)
|
||||
overlap : 1.36s CPU ( 1799 calls, 0.001 s avg)
|
||||
diaghg : 4.48s CPU ( 1863 calls, 0.002 s avg)
|
||||
update : 0.90s CPU ( 1799 calls, 0.000 s avg)
|
||||
last : 0.84s CPU ( 549 calls, 0.002 s avg)
|
||||
|
||||
h_psi : 14.01s CPU ( 2000 calls, 0.007 s avg)
|
||||
init : 0.30s CPU ( 2000 calls, 0.000 s avg)
|
||||
firstfft : 5.90s CPU ( 28872 calls, 0.000 s avg)
|
||||
secondfft : 6.48s CPU ( 28872 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.36s CPU ( 2000 calls, 0.000 s avg)
|
||||
s_psi : 0.40s CPU ( 2000 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.26s CPU ( 2000 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 31 calls, 0.001 s avg)
|
||||
cft3s : 10.26s CPU ( 115492 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,363 +0,0 @@
|
|||
|
||||
Program PHONON v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:52:25
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 85 531
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
Fixed quantization axis for GGA: 0.000000 1.000000 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 27.0000 Ry
|
||||
charge density cut-off = 300.0000 Ry
|
||||
convergence threshold = 1.0E-16
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 1.00000 )
|
||||
|
||||
9 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
|
||||
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
|
||||
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
|
||||
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
|
||||
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
||||
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
|
||||
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
|
||||
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
|
||||
k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
|
||||
k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
|
||||
k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500
|
||||
k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000
|
||||
k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500
|
||||
k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000
|
||||
k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500
|
||||
k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
|
||||
k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
|
||||
k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
|
||||
k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500
|
||||
k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
|
||||
k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500
|
||||
k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000
|
||||
k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
|
||||
k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
|
||||
k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500
|
||||
k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
|
||||
k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
|
||||
k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
|
||||
k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500
|
||||
k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000
|
||||
|
||||
PseudoPot. # 1 for Ni read from file NisrPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 3 irreducible representations
|
||||
|
||||
Representation 1 1 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
|
||||
Representation 3 1 modes - To be done
|
||||
PHONON : 5.00s CPU time, 5.06s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.8000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
Representation # 1 mode # 1
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 7.7 secs av.it.: 5.1
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04
|
||||
|
||||
iter # 2 total cpu time : 9.8 secs av.it.: 7.6
|
||||
thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04
|
||||
|
||||
iter # 3 total cpu time : 11.9 secs av.it.: 7.2
|
||||
thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-08
|
||||
|
||||
iter # 4 total cpu time : 14.0 secs av.it.: 7.3
|
||||
thresh= 0.575E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-10
|
||||
|
||||
iter # 5 total cpu time : 16.1 secs av.it.: 7.2
|
||||
thresh= 0.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11
|
||||
|
||||
iter # 6 total cpu time : 18.2 secs av.it.: 7.3
|
||||
thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.724E-14
|
||||
|
||||
iter # 7 total cpu time : 20.4 secs av.it.: 7.8
|
||||
thresh= 0.851E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-15
|
||||
|
||||
iter # 8 total cpu time : 22.5 secs av.it.: 7.6
|
||||
thresh= 0.120E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 mode # 2
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 24.3 secs av.it.: 4.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05
|
||||
|
||||
iter # 2 total cpu time : 26.5 secs av.it.: 7.9
|
||||
thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06
|
||||
|
||||
iter # 3 total cpu time : 28.7 secs av.it.: 7.7
|
||||
thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08
|
||||
|
||||
iter # 4 total cpu time : 30.8 secs av.it.: 7.4
|
||||
thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-11
|
||||
|
||||
iter # 5 total cpu time : 32.9 secs av.it.: 7.2
|
||||
thresh= 0.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-13
|
||||
|
||||
iter # 6 total cpu time : 35.1 secs av.it.: 7.7
|
||||
thresh= 0.274E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.425E-14
|
||||
|
||||
iter # 7 total cpu time : 37.4 secs av.it.: 8.1
|
||||
thresh= 0.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.733E-16
|
||||
|
||||
iter # 8 total cpu time : 39.6 secs av.it.: 7.9
|
||||
thresh= 0.856E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 3 mode # 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 41.4 secs av.it.: 4.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05
|
||||
|
||||
iter # 2 total cpu time : 43.6 secs av.it.: 7.9
|
||||
thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06
|
||||
|
||||
iter # 3 total cpu time : 45.8 secs av.it.: 7.7
|
||||
thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08
|
||||
|
||||
iter # 4 total cpu time : 47.9 secs av.it.: 7.4
|
||||
thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-11
|
||||
|
||||
iter # 5 total cpu time : 50.0 secs av.it.: 7.3
|
||||
thresh= 0.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-13
|
||||
|
||||
iter # 6 total cpu time : 52.2 secs av.it.: 7.7
|
||||
thresh= 0.274E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-14
|
||||
|
||||
iter # 7 total cpu time : 54.5 secs av.it.: 8.1
|
||||
thresh= 0.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.734E-16
|
||||
|
||||
iter # 8 total cpu time : 56.7 secs av.it.: 7.9
|
||||
thresh= 0.857E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 2
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 1.000000000
|
||||
2 1.000000000 0.000000000 0.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 1.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 6.429025 [THz] = 214.450604 [cm-1]
|
||||
omega( 2) = 6.429491 [THz] = 214.466153 [cm-1]
|
||||
omega( 3) = 8.485426 [THz] = 283.045231 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group:
|
||||
|
||||
omega( 1 - 2) = 214.5 [cm-1] --> B_2u
|
||||
omega( 1 - 2) = 214.5 [cm-1] --> B_3u
|
||||
omega( 3 - 3) = 283.0 [cm-1] --> B_1u
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 56.83s CPU time, 59.89s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.36s CPU
|
||||
phq_init : 3.77s CPU
|
||||
|
||||
phq_init : 3.77s CPU
|
||||
set_drhoc : 0.90s CPU ( 3 calls, 0.301 s avg)
|
||||
init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg)
|
||||
init_us_1 : 1.06s CPU
|
||||
newd : 0.04s CPU
|
||||
dvanqq : 0.40s CPU
|
||||
drho : 1.81s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 0.91s CPU
|
||||
phqscf : 50.92s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 50.92s CPU
|
||||
solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg)
|
||||
drhodv : 0.18s CPU ( 3 calls, 0.059 s avg)
|
||||
|
||||
dynmat0 : 0.91s CPU
|
||||
dynmat_us : 0.23s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 0.67s CPU
|
||||
|
||||
dynmat_us : 0.23s CPU
|
||||
addusdynmat : 0.00s CPU
|
||||
|
||||
phqscf : 50.92s CPU
|
||||
solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg)
|
||||
|
||||
solve_linter : 50.74s CPU ( 3 calls, 16.914 s avg)
|
||||
dvqpsi_us : 0.92s CPU ( 96 calls, 0.010 s avg)
|
||||
ortho : 0.55s CPU ( 768 calls, 0.001 s avg)
|
||||
cgsolve : 35.08s CPU ( 768 calls, 0.046 s avg)
|
||||
incdrhoscf : 3.51s CPU ( 768 calls, 0.005 s avg)
|
||||
addusddens : 2.10s CPU ( 27 calls, 0.078 s avg)
|
||||
vpsifft : 3.09s CPU ( 672 calls, 0.005 s avg)
|
||||
dv_of_drho : 1.94s CPU ( 24 calls, 0.081 s avg)
|
||||
mix_pot : 0.26s CPU ( 24 calls, 0.011 s avg)
|
||||
psymdvscf : 0.23s CPU ( 24 calls, 0.010 s avg)
|
||||
newdq : 1.72s CPU ( 24 calls, 0.072 s avg)
|
||||
adddvscf : 0.22s CPU ( 672 calls, 0.000 s avg)
|
||||
drhodvus : 0.01s CPU ( 3 calls, 0.003 s avg)
|
||||
|
||||
dvqpsi_us : 0.92s CPU ( 96 calls, 0.010 s avg)
|
||||
dvqpsi_us_on : 0.21s CPU ( 96 calls, 0.002 s avg)
|
||||
|
||||
cgsolve : 35.08s CPU ( 768 calls, 0.046 s avg)
|
||||
ch_psi : 34.59s CPU ( 6745 calls, 0.005 s avg)
|
||||
|
||||
ch_psi : 34.59s CPU ( 6745 calls, 0.005 s avg)
|
||||
h_psiq : 31.70s CPU ( 6745 calls, 0.005 s avg)
|
||||
last : 2.79s CPU ( 6745 calls, 0.000 s avg)
|
||||
|
||||
h_psiq : 31.70s CPU ( 6745 calls, 0.005 s avg)
|
||||
firstfft : 13.04s CPU ( 63454 calls, 0.000 s avg)
|
||||
secondfft : 14.11s CPU ( 63454 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.89s CPU ( 6745 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 3.51s CPU ( 768 calls, 0.005 s avg)
|
||||
|
||||
drhodvus : 0.01s CPU ( 3 calls, 0.003 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 1.66s CPU ( 15954 calls, 0.000 s avg)
|
||||
cft3 : 1.41s CPU ( 1233 calls, 0.001 s avg)
|
||||
cft3s : 28.24s CPU ( 325808 calls, 0.000 s avg)
|
||||
cinterpolate : 0.29s CPU ( 204 calls, 0.001 s avg)
|
||||
davcio : 0.02s CPU ( 4222 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 24 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,623 +0,0 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:51:15
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Fixed quantization axis for GGA: 0.000000 1.000000 0.000000
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 61 331
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 27.0000 Ry
|
||||
charge density cutoff = 300.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 6.650000 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 Ni read from file NisrPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 10.00 58.69340 Ni( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
|
||||
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
|
||||
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
|
||||
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
|
||||
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
|
||||
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
||||
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
|
||||
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 12) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500
|
||||
k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0625000
|
||||
k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000
|
||||
k( 16) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000
|
||||
k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000
|
||||
k( 18) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000
|
||||
k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0625000
|
||||
k( 20) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18)
|
||||
NL pseudopotentials 0.05 Mb ( 179, 18)
|
||||
Each V/rho on FFT grid 0.30 Mb ( 19683)
|
||||
Each G-vector array 0.05 Mb ( 6423)
|
||||
G-vector shells 0.00 Mb ( 115)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.39 Mb ( 358, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 18)
|
||||
Arrays for rho mixing 2.40 Mb ( 19683, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99955, renormalised to 10.00000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.914345
|
||||
magnetization : 0.000000 4.457172 0.000000
|
||||
magnetization/charge: 0.000000 0.500000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 4.457172 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
Starting wfc are 12 atomic + 6 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.53 secs
|
||||
|
||||
per-process dynamical memory: 10.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.525638
|
||||
magnetization : 0.000000 2.472832 0.000000
|
||||
magnetization/charge: 0.000000 0.290047 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 2.472832 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.75 secs
|
||||
|
||||
total energy = -90.43687565 Ry
|
||||
Harris-Foulkes estimate = -90.60486741 Ry
|
||||
estimated scf accuracy < 0.60134801 Ry
|
||||
|
||||
total magnetization = 0.00 1.62 0.00 Bohr mag/cell
|
||||
absolute magnetization = 1.63 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.01E-03, avg # of iterations = 2.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.728136
|
||||
magnetization : 0.000000 1.915338 0.000000
|
||||
magnetization/charge: 0.000000 0.219444 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 1.915338 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.65 secs
|
||||
|
||||
total energy = -90.56564243 Ry
|
||||
Harris-Foulkes estimate = -90.86723030 Ry
|
||||
estimated scf accuracy < 0.82177657 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.74 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.01E-03, avg # of iterations = 1.1
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.736407
|
||||
magnetization : 0.000000 0.629337 0.000000
|
||||
magnetization/charge: 0.000000 0.072036 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.629337 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.42 secs
|
||||
|
||||
total energy = -90.70857521 Ry
|
||||
Harris-Foulkes estimate = -90.68921893 Ry
|
||||
estimated scf accuracy < 0.02623225 Ry
|
||||
|
||||
total magnetization = 0.00 0.84 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.98 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.62E-04, avg # of iterations = 1.5
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.734759
|
||||
magnetization : 0.000000 0.754065 0.000000
|
||||
magnetization/charge: 0.000000 0.086329 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.754065 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.21 secs
|
||||
|
||||
total energy = -90.71610241 Ry
|
||||
Harris-Foulkes estimate = -90.71595284 Ry
|
||||
estimated scf accuracy < 0.00102560 Ry
|
||||
|
||||
total magnetization = 0.00 0.70 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.82 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.03E-05, avg # of iterations = 2.5
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.739803
|
||||
magnetization : 0.000000 0.720917 0.000000
|
||||
magnetization/charge: 0.000000 0.082487 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.720917 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.05 secs
|
||||
|
||||
total energy = -90.71637293 Ry
|
||||
Harris-Foulkes estimate = -90.71638060 Ry
|
||||
estimated scf accuracy < 0.00010139 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.80 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.01E-06, avg # of iterations = 2.2
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738734
|
||||
magnetization : 0.000000 0.727491 0.000000
|
||||
magnetization/charge: 0.000000 0.083249 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.727491 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.91 secs
|
||||
|
||||
total energy = -90.71641354 Ry
|
||||
Harris-Foulkes estimate = -90.71641054 Ry
|
||||
estimated scf accuracy < 0.00001558 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.79 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.56E-07, avg # of iterations = 1.1
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738508
|
||||
magnetization : 0.000000 0.731176 0.000000
|
||||
magnetization/charge: 0.000000 0.083673 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731176 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 7.67 secs
|
||||
|
||||
total energy = -90.71641513 Ry
|
||||
Harris-Foulkes estimate = -90.71641453 Ry
|
||||
estimated scf accuracy < 0.00000220 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.20E-08, avg # of iterations = 1.9
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738503
|
||||
magnetization : 0.000000 0.731953 0.000000
|
||||
magnetization/charge: 0.000000 0.083762 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731953 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 8.47 secs
|
||||
|
||||
total energy = -90.71641569 Ry
|
||||
Harris-Foulkes estimate = -90.71641565 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.33E-10, avg # of iterations = 2.4
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738505
|
||||
magnetization : 0.000000 0.731774 0.000000
|
||||
magnetization/charge: 0.000000 0.083741 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731774 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 9.31 secs
|
||||
|
||||
total energy = -90.71641570 Ry
|
||||
Harris-Foulkes estimate = -90.71641570 Ry
|
||||
estimated scf accuracy < 9.6E-10 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.60E-12, avg # of iterations = 1.5
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738507
|
||||
magnetization : 0.000000 0.731814 0.000000
|
||||
magnetization/charge: 0.000000 0.083746 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731814 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.09 secs
|
||||
|
||||
total energy = -90.71641570 Ry
|
||||
Harris-Foulkes estimate = -90.71641570 Ry
|
||||
estimated scf accuracy < 6.3E-11 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.31E-13, avg # of iterations = 2.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738508
|
||||
magnetization : 0.000000 0.731793 0.000000
|
||||
magnetization/charge: 0.000000 0.083743 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731793 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.93 secs
|
||||
|
||||
total energy = -90.71641570 Ry
|
||||
Harris-Foulkes estimate = -90.71641570 Ry
|
||||
estimated scf accuracy < 1.7E-11 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.71E-13, avg # of iterations = 1.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738508
|
||||
magnetization : 0.000000 0.731793 0.000000
|
||||
magnetization/charge: 0.000000 0.083744 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.731793 90.000000 90.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 11.68 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
||||
|
||||
5.8296 5.8683 11.6052 11.8642 11.8642 12.4366 12.7215 12.7215
|
||||
12.8886 12.8886 13.5981 13.5981 35.2112 35.2375 38.9935 39.1147
|
||||
41.0504 41.0504
|
||||
|
||||
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
||||
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 37.2117
|
||||
|
||||
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
||||
|
||||
9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
|
||||
13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
|
||||
32.3310 32.3887
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
||||
14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
||||
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
||||
|
||||
9.0567 9.3327 11.8540 11.8540 12.3473 12.5974 12.5974 12.6758
|
||||
13.3717 13.3717 14.2191 14.2191 23.0109 23.2869 36.9060 37.0607
|
||||
39.2791 39.2791
|
||||
|
||||
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
k = 0.3750-0.1250 0.3750 ( 171 PWs) bands (ev):
|
||||
|
||||
8.5773 8.6258 11.2766 11.8619 11.9858 12.1586 12.5911 12.7822
|
||||
12.9258 13.5891 13.7025 14.4925 27.1087 27.2775 32.6448 32.7136
|
||||
39.6143 39.6733
|
||||
|
||||
k =-0.3750 0.6250-0.3750 ( 172 PWs) bands (ev):
|
||||
|
||||
9.6817 10.1809 11.5411 12.0110 12.1397 12.2189 12.7465 12.7884
|
||||
13.5865 14.4617 15.4972 15.8888 20.5120 20.8992 33.7424 33.7517
|
||||
36.0279 36.1004
|
||||
|
||||
k =-0.1250 0.3750-0.1250 ( 169 PWs) bands (ev):
|
||||
|
||||
7.3386 7.3621 11.2052 11.9908 12.0572 12.1697 12.7219 12.8310
|
||||
13.0120 13.1655 13.4821 13.9156 31.2703 31.3741 36.2521 36.3328
|
||||
36.7616 36.8172
|
||||
|
||||
k = 0.6250-0.1250-0.1250 ( 178 PWs) bands (ev):
|
||||
|
||||
9.3923 9.5439 10.6075 11.3366 12.0724 12.7045 12.7424 13.5104
|
||||
13.5696 13.8115 14.3241 14.5095 28.1597 28.2792 31.5048 31.5767
|
||||
32.3310 32.3887
|
||||
|
||||
k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k =-0.6250 0.8750-0.1250 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4050 10.6651 10.8829 11.3173 11.6503 12.3389 12.9420 13.5511
|
||||
13.6440 14.5015 19.0484 19.3213 22.3335 22.5356 26.0138 26.1709
|
||||
28.3137 28.4117
|
||||
|
||||
k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.3750 0.6250 0.1250 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0279 10.3511 11.0771 11.4536 11.6733 12.1537 12.5194 13.2545
|
||||
13.2646 14.1252 15.3298 15.9138 24.1000 24.3089 29.7571 29.8496
|
||||
32.8975 32.9706
|
||||
|
||||
k =-0.8750-0.1250-0.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
9.7934 10.1904 10.2107 10.8902 12.8990 13.3344 13.6462 13.6562
|
||||
14.1069 14.5737 16.7958 17.0395 24.9838 25.1828 26.3789 26.4760
|
||||
30.0902 30.1097
|
||||
|
||||
k =-0.3750 1.1250-0.3750 ( 176 PWs) bands (ev):
|
||||
|
||||
10.3879 10.9668 11.0355 11.5121 11.5839 12.2742 12.5297 13.2448
|
||||
13.3026 14.2084 17.7667 18.1052 21.2466 21.5388 27.2404 27.3711
|
||||
34.3327 34.3993
|
||||
|
||||
the Fermi energy is 14.2761 ev
|
||||
|
||||
! total energy = -90.71641570 Ry
|
||||
Harris-Foulkes estimate = -90.71641570 Ry
|
||||
estimated scf accuracy < 1.2E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -1.64845620 Ry
|
||||
hartree contribution = 15.23937983 Ry
|
||||
xc contribution = -35.36182302 Ry
|
||||
ewald contribution = -68.94529435 Ry
|
||||
smearing contrib. (-TS) = -0.00022197 Ry
|
||||
|
||||
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 12 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
Writing output data file ni.save
|
||||
|
||||
PWSCF : 12.00s CPU time, 12.40s wall time
|
||||
|
||||
init_run : 1.48s CPU
|
||||
electrons : 10.15s CPU
|
||||
forces : 0.26s CPU
|
||||
|
||||
|
||||
electrons : 10.15s CPU
|
||||
c_bands : 6.17s CPU ( 12 calls, 0.514 s avg)
|
||||
sum_band : 2.20s CPU ( 12 calls, 0.183 s avg)
|
||||
v_of_rho : 0.94s CPU ( 13 calls, 0.073 s avg)
|
||||
v_h : 0.02s CPU ( 13 calls, 0.001 s avg)
|
||||
v_xc : 1.00s CPU ( 14 calls, 0.071 s avg)
|
||||
newd : 0.58s CPU ( 13 calls, 0.045 s avg)
|
||||
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
|
||||
c_bands : 6.17s CPU ( 12 calls, 0.514 s avg)
|
||||
init_us_2 : 0.06s CPU ( 520 calls, 0.000 s avg)
|
||||
cegterg : 5.92s CPU ( 240 calls, 0.025 s avg)
|
||||
|
||||
sum_band : 2.20s CPU ( 12 calls, 0.183 s avg)
|
||||
becsum : 0.02s CPU ( 240 calls, 0.000 s avg)
|
||||
addusdens : 0.98s CPU ( 12 calls, 0.082 s avg)
|
||||
|
||||
wfcrot : 0.18s CPU ( 20 calls, 0.009 s avg)
|
||||
cegterg : 5.92s CPU ( 240 calls, 0.025 s avg)
|
||||
h_psi : 4.31s CPU ( 732 calls, 0.006 s avg)
|
||||
g_psi : 0.11s CPU ( 472 calls, 0.000 s avg)
|
||||
overlap : 0.23s CPU ( 472 calls, 0.000 s avg)
|
||||
diaghg : 0.83s CPU ( 712 calls, 0.001 s avg)
|
||||
update : 0.13s CPU ( 472 calls, 0.000 s avg)
|
||||
last : 0.08s CPU ( 240 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 4.31s CPU ( 732 calls, 0.006 s avg)
|
||||
init : 0.11s CPU ( 732 calls, 0.000 s avg)
|
||||
firstfft : 1.90s CPU ( 9994 calls, 0.000 s avg)
|
||||
secondfft : 1.84s CPU ( 9994 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.14s CPU ( 732 calls, 0.000 s avg)
|
||||
s_psi : 0.13s CPU ( 732 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.14s CPU ( 992 calls, 0.000 s avg)
|
||||
cft3 : 0.65s CPU ( 546 calls, 0.001 s avg)
|
||||
cft3s : 3.49s CPU ( 48716 calls, 0.000 s avg)
|
||||
interpolate : 0.15s CPU ( 100 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 760 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,619 +0,0 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:54:36
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 85 531
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 27.0000 Ry
|
||||
charge density cutoff = 300.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation with spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 6.650000 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 Ni read from file NirelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 10 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
l(7) = 2
|
||||
l(8) = 2
|
||||
l(9) = 2
|
||||
l(10) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 10.00 58.69340 Ni( 1.00)
|
||||
|
||||
8 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
|
||||
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
|
||||
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
|
||||
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
|
||||
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
||||
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
|
||||
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
|
||||
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
|
||||
k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
|
||||
k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
|
||||
k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500
|
||||
k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000
|
||||
k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500
|
||||
k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000
|
||||
k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500
|
||||
k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
|
||||
k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
|
||||
k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
|
||||
k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500
|
||||
k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
|
||||
k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500
|
||||
k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000
|
||||
k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
|
||||
k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
|
||||
k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500
|
||||
k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
|
||||
k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
|
||||
k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
|
||||
k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500
|
||||
k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18)
|
||||
NL pseudopotentials 0.09 Mb ( 179, 34)
|
||||
Each V/rho on FFT grid 0.30 Mb ( 19683)
|
||||
Each G-vector array 0.05 Mb ( 6423)
|
||||
G-vector shells 0.00 Mb ( 115)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.39 Mb ( 358, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.02 Mb ( 34, 2, 18)
|
||||
Arrays for rho mixing 2.40 Mb ( 19683, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
ni_so.save/charge-density.xml
|
||||
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
Starting wfc are 12 atomic + 6 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.34 secs
|
||||
|
||||
per-process dynamical memory: 13.0 Mb
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-14, avg # of iterations = 27.5
|
||||
|
||||
total cpu time spent up to now is 26.99 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k =-0.1250 0.1250 0.1250 band energies (ev):
|
||||
|
||||
5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476
|
||||
12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152
|
||||
41.0015 41.0228
|
||||
|
||||
k =-0.1250 0.1250 1.1250 band energies (ev):
|
||||
|
||||
9.7937 10.1909 10.2094 10.8864 12.8999 13.3325 13.6225 13.6923
|
||||
14.1142 14.5808 16.8019 17.0434 24.9879 25.1854 26.3846 26.4794
|
||||
30.0971 30.1146
|
||||
|
||||
k =-0.3750 0.3750-0.1250 band energies (ev):
|
||||
|
||||
8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003
|
||||
12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158
|
||||
39.6127 39.6736
|
||||
|
||||
k =-0.3750 0.3750 0.8750 band energies (ev):
|
||||
|
||||
10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341
|
||||
13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741
|
||||
34.3382 34.4027
|
||||
|
||||
k = 0.3750-0.3750 0.6250 band energies (ev):
|
||||
|
||||
9.6835 10.1793 11.5343 11.9965 12.1409 12.2292 12.7435 12.8073
|
||||
13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518
|
||||
36.0312 36.1014
|
||||
|
||||
k = 0.3750-0.3750 1.6250 band energies (ev):
|
||||
|
||||
9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732
|
||||
13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619
|
||||
39.1983 39.2476
|
||||
|
||||
k = 0.1250-0.1250 0.3750 band energies (ev):
|
||||
|
||||
7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448
|
||||
13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334
|
||||
36.7629 36.8199
|
||||
|
||||
k = 0.1250-0.1250 1.3750 band energies (ev):
|
||||
|
||||
9.3950 9.5452 10.6077 11.3311 12.0688 12.6597 12.7891 13.5004
|
||||
13.5840 13.8259 14.3261 14.5243 28.1627 28.2800 31.5039 31.5739
|
||||
32.3431 32.3984
|
||||
|
||||
k =-0.1250 0.6250 0.1250 band energies (ev):
|
||||
|
||||
9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004
|
||||
13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738
|
||||
32.3433 32.3982
|
||||
|
||||
k =-0.1250 0.6250 1.1250 band energies (ev):
|
||||
|
||||
10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516
|
||||
13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742
|
||||
28.3203 28.4163
|
||||
|
||||
k = 0.6250-0.1250 0.8750 band energies (ev):
|
||||
|
||||
10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577
|
||||
13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741
|
||||
28.3203 28.4164
|
||||
|
||||
k = 0.6250-0.1250 1.8750 band energies (ev):
|
||||
|
||||
9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883
|
||||
13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735
|
||||
32.3435 32.3980
|
||||
|
||||
k = 0.3750 0.1250 0.6250 band energies (ev):
|
||||
|
||||
10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327
|
||||
13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515
|
||||
32.9031 32.9747
|
||||
|
||||
k = 0.3750 0.1250 1.6250 band energies (ev):
|
||||
|
||||
8.5813 8.6281 11.2754 11.8473 11.9784 12.1582 12.5834 12.8003
|
||||
12.9379 13.5831 13.7287 14.4997 27.1134 27.2801 32.6488 32.7156
|
||||
39.6128 39.6735
|
||||
|
||||
k =-0.1250-0.8750 0.1250 band energies (ev):
|
||||
|
||||
9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923
|
||||
14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794
|
||||
30.0972 30.1144
|
||||
|
||||
k =-0.1250-0.8750 1.1250 band energies (ev):
|
||||
|
||||
9.7944 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651
|
||||
14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793
|
||||
30.0972 30.1145
|
||||
|
||||
k =-0.3750 0.3750 0.3750 band energies (ev):
|
||||
|
||||
9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732
|
||||
13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619
|
||||
39.1983 39.2476
|
||||
|
||||
k =-0.3750 0.3750 1.3750 band energies (ev):
|
||||
|
||||
9.6835 10.1793 11.5343 11.9965 12.1409 12.2292 12.7435 12.8073
|
||||
13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518
|
||||
36.0312 36.1014
|
||||
|
||||
k = 0.3750-0.3750 1.1250 band energies (ev):
|
||||
|
||||
10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341
|
||||
13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741
|
||||
34.3382 34.4027
|
||||
|
||||
k = 0.3750-0.3750 2.1250 band energies (ev):
|
||||
|
||||
8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003
|
||||
12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158
|
||||
39.6127 39.6736
|
||||
|
||||
k =-0.1250-0.3750-0.3750 band energies (ev):
|
||||
|
||||
8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941
|
||||
12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156
|
||||
39.6132 39.6730
|
||||
|
||||
k =-0.1250-0.3750 0.6250 band energies (ev):
|
||||
|
||||
10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391
|
||||
13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516
|
||||
32.9032 32.9745
|
||||
|
||||
k = 0.3750-0.1250 0.3750 band energies (ev):
|
||||
|
||||
8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5834 12.8003
|
||||
12.9378 13.5831 13.7286 14.4998 27.1134 27.2801 32.6488 32.7156
|
||||
39.6128 39.6734
|
||||
|
||||
k = 0.3750-0.1250 1.3750 band energies (ev):
|
||||
|
||||
10.0298 10.3508 11.0777 11.4488 11.6721 12.1387 12.5390 13.2326
|
||||
13.2994 14.1289 15.3391 15.9196 24.1053 24.3122 29.7611 29.8515
|
||||
32.9034 32.9744
|
||||
|
||||
k = 0.6250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
9.6834 10.1794 11.5370 11.9746 12.1584 12.2407 12.7078 12.8333
|
||||
13.5959 14.4650 15.5050 15.8932 20.5192 20.9038 33.7440 33.7516
|
||||
36.0311 36.1015
|
||||
|
||||
k = 0.6250 0.3750 1.3750 band energies (ev):
|
||||
|
||||
9.6833 10.1795 11.5341 11.9965 12.1410 12.2294 12.7434 12.8072
|
||||
13.5962 14.4650 15.5044 15.8935 20.5192 20.9038 33.7438 33.7517
|
||||
36.0313 36.1013
|
||||
|
||||
k =-0.3750 0.6250-0.3750 band energies (ev):
|
||||
|
||||
9.6835 10.1793 11.5341 11.9966 12.1410 12.2293 12.7434 12.8072
|
||||
13.5962 14.4650 15.5043 15.8936 20.5193 20.9037 33.7439 33.7516
|
||||
36.0312 36.1015
|
||||
|
||||
k =-0.3750 0.6250 0.6250 band energies (ev):
|
||||
|
||||
9.6833 10.1794 11.5371 11.9744 12.1583 12.2407 12.7079 12.8333
|
||||
13.5959 14.4649 15.5050 15.8933 20.5192 20.9038 33.7439 33.7517
|
||||
36.0314 36.1012
|
||||
|
||||
k = 0.3750 0.1250 0.1250 band energies (ev):
|
||||
|
||||
7.3413 7.3666 11.2027 11.9741 12.0391 12.1833 12.6879 12.8720
|
||||
13.0153 13.1782 13.4992 13.9246 31.2735 31.3753 36.2548 36.3333
|
||||
36.7630 36.8198
|
||||
|
||||
k = 0.3750 0.1250 1.1250 band energies (ev):
|
||||
|
||||
10.4042 10.6647 10.8804 11.3125 11.6549 12.3333 12.9546 13.5577
|
||||
13.6511 14.5059 19.0545 19.3252 22.3392 22.5393 26.0189 26.1743
|
||||
28.3205 28.4162
|
||||
|
||||
k =-0.1250 0.3750-0.1250 band energies (ev):
|
||||
|
||||
7.3412 7.3667 11.2035 11.9712 12.0393 12.1828 12.7045 12.8449
|
||||
13.0269 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3333
|
||||
36.7630 36.8198
|
||||
|
||||
k =-0.1250 0.3750 0.8750 band energies (ev):
|
||||
|
||||
10.4045 10.6646 10.8810 11.3111 11.6547 12.3357 12.9521 13.5539
|
||||
13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1742
|
||||
28.3204 28.4164
|
||||
|
||||
k = 0.6250-0.1250-0.1250 band energies (ev):
|
||||
|
||||
9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883
|
||||
13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735
|
||||
32.3435 32.3980
|
||||
|
||||
k = 0.6250-0.1250 0.8750 band energies (ev):
|
||||
|
||||
10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577
|
||||
13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741
|
||||
28.3203 28.4164
|
||||
|
||||
k = 0.1250 0.1250 0.6250 band energies (ev):
|
||||
|
||||
9.3950 9.5452 10.6078 11.3311 12.0691 12.6596 12.7889 13.5004
|
||||
13.5841 13.8258 14.3261 14.5244 28.1626 28.2801 31.5038 31.5740
|
||||
32.3433 32.3983
|
||||
|
||||
k = 0.1250 0.1250 1.6250 band energies (ev):
|
||||
|
||||
7.3413 7.3666 11.2034 11.9713 12.0393 12.1829 12.7046 12.8450
|
||||
13.0269 13.1833 13.4938 13.9257 31.2735 31.3753 36.2548 36.3333
|
||||
36.7631 36.8197
|
||||
|
||||
k =-0.1250 0.6250-0.8750 band energies (ev):
|
||||
|
||||
10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516
|
||||
13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742
|
||||
28.3203 28.4163
|
||||
|
||||
k =-0.1250 0.6250 0.1250 band energies (ev):
|
||||
|
||||
9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004
|
||||
13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738
|
||||
32.3433 32.3982
|
||||
|
||||
k = 0.8750 0.1250 0.6250 band energies (ev):
|
||||
|
||||
10.4045 10.6648 10.8810 11.3110 11.6547 12.3357 12.9521 13.5538
|
||||
13.6557 14.5059 19.0544 19.3252 22.3394 22.5393 26.0191 26.1740
|
||||
28.3205 28.4162
|
||||
|
||||
k = 0.8750 0.1250 1.6250 band energies (ev):
|
||||
|
||||
10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516
|
||||
13.6575 14.5059 19.0548 19.3250 22.3392 22.5393 26.0192 26.1741
|
||||
28.3206 28.4161
|
||||
|
||||
k =-0.6250 0.8750-0.1250 band energies (ev):
|
||||
|
||||
10.4042 10.6647 10.8804 11.3125 11.6549 12.3332 12.9546 13.5577
|
||||
13.6511 14.5059 19.0545 19.3252 22.3393 22.5393 26.0188 26.1744
|
||||
28.3205 28.4162
|
||||
|
||||
k =-0.6250 0.8750 0.8750 band energies (ev):
|
||||
|
||||
7.3413 7.3666 11.2027 11.9741 12.0392 12.1833 12.6878 12.8718
|
||||
13.0153 13.1782 13.4993 13.9245 31.2735 31.3754 36.2548 36.3332
|
||||
36.7630 36.8198
|
||||
|
||||
k =-0.1250 0.8750 0.6250 band energies (ev):
|
||||
|
||||
10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516
|
||||
13.6575 14.5059 19.0548 19.3251 22.3393 22.5393 26.0192 26.1742
|
||||
28.3206 28.4161
|
||||
|
||||
k =-0.1250 0.8750 1.6250 band energies (ev):
|
||||
|
||||
10.4045 10.6647 10.8810 11.3110 11.6547 12.3357 12.9522 13.5538
|
||||
13.6556 14.5059 19.0543 19.3253 22.3395 22.5392 26.0191 26.1741
|
||||
28.3205 28.4162
|
||||
|
||||
k = 0.8750 0.6250-0.1250 band energies (ev):
|
||||
|
||||
10.4044 10.6647 10.8810 11.3111 11.6548 12.3356 12.9521 13.5539
|
||||
13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1743
|
||||
28.3205 28.4163
|
||||
|
||||
k = 0.8750 0.6250 0.8750 band energies (ev):
|
||||
|
||||
7.3413 7.3666 11.2035 11.9712 12.0393 12.1828 12.7044 12.8450
|
||||
13.0270 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3332
|
||||
36.7631 36.8197
|
||||
|
||||
k = 0.1250 0.3750-0.6250 band energies (ev):
|
||||
|
||||
10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391
|
||||
13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516
|
||||
32.9032 32.9745
|
||||
|
||||
k = 0.1250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941
|
||||
12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156
|
||||
39.6132 39.6730
|
||||
|
||||
k = 0.6250-0.1250 0.3750 band energies (ev):
|
||||
|
||||
10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2473
|
||||
13.2856 14.1290 15.3396 15.9195 24.1054 24.3122 29.7611 29.8514
|
||||
32.9035 32.9744
|
||||
|
||||
k = 0.6250-0.1250 1.3750 band energies (ev):
|
||||
|
||||
10.3886 10.9611 11.0350 11.4995 11.5970 12.2624 12.5477 13.2340
|
||||
13.3268 14.2140 17.7735 18.1098 21.2529 21.5429 27.2454 27.3740
|
||||
34.3382 34.4026
|
||||
|
||||
k =-0.3750 0.6250 0.1250 band energies (ev):
|
||||
|
||||
10.0298 10.3508 11.0779 11.4488 11.6719 12.1387 12.5390 13.2326
|
||||
13.2994 14.1289 15.3389 15.9198 24.1054 24.3122 29.7610 29.8515
|
||||
32.9034 32.9744
|
||||
|
||||
k =-0.3750 0.6250 1.1250 band energies (ev):
|
||||
|
||||
10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2474
|
||||
13.2856 14.1290 15.3396 15.9195 24.1055 24.3121 29.7609 29.8517
|
||||
32.9035 32.9744
|
||||
|
||||
k = 0.1250 0.6250 0.3750 band energies (ev):
|
||||
|
||||
10.0298 10.3508 11.0774 11.4510 11.6704 12.1391 12.5373 13.2390
|
||||
13.2942 14.1288 15.3391 15.9196 24.1055 24.3122 29.7612 29.8515
|
||||
32.9033 32.9744
|
||||
|
||||
k = 0.1250 0.6250 1.3750 band energies (ev):
|
||||
|
||||
10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250
|
||||
13.3363 14.2135 17.7736 18.1097 21.2531 21.5428 27.2454 27.3741
|
||||
34.3384 34.4025
|
||||
|
||||
k = 0.6250 0.3750 0.1250 band energies (ev):
|
||||
|
||||
10.0299 10.3506 11.0772 11.4509 11.6709 12.1396 12.5364 13.2473
|
||||
13.2856 14.1290 15.3397 15.9194 24.1055 24.3121 29.7608 29.8517
|
||||
32.9036 32.9743
|
||||
|
||||
k = 0.6250 0.3750 1.1250 band energies (ev):
|
||||
|
||||
10.0297 10.3509 11.0780 11.4487 11.6719 12.1388 12.5391 13.2326
|
||||
13.2994 14.1289 15.3390 15.9198 24.1054 24.3122 29.7610 29.8516
|
||||
32.9034 32.9744
|
||||
|
||||
k =-0.8750-0.1250-0.1250 band energies (ev):
|
||||
|
||||
9.7944 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651
|
||||
14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793
|
||||
30.0972 30.1145
|
||||
|
||||
k =-0.8750-0.1250 0.8750 band energies (ev):
|
||||
|
||||
9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923
|
||||
14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794
|
||||
30.0972 30.1144
|
||||
|
||||
k = 0.1250 0.1250-0.8750 band energies (ev):
|
||||
|
||||
9.7937 10.1909 10.2094 10.8863 12.8999 13.3326 13.6225 13.6923
|
||||
14.1142 14.5808 16.8019 17.0433 24.9879 25.1853 26.3846 26.4795
|
||||
30.0972 30.1145
|
||||
|
||||
k = 0.1250 0.1250 0.1250 band energies (ev):
|
||||
|
||||
5.8323 5.8729 11.5983 11.8247 11.8946 12.4177 12.6611 12.7476
|
||||
12.9093 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1151
|
||||
41.0010 41.0235
|
||||
|
||||
k = 1.1250 0.3750 0.3750 band energies (ev):
|
||||
|
||||
10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250
|
||||
13.3363 14.2135 17.7735 18.1097 21.2531 21.5428 27.2454 27.3742
|
||||
34.3383 34.4026
|
||||
|
||||
k = 1.1250 0.3750 1.3750 band energies (ev):
|
||||
|
||||
10.0299 10.3507 11.0774 11.4511 11.6704 12.1391 12.5373 13.2390
|
||||
13.2941 14.1288 15.3391 15.9196 24.1055 24.3121 29.7611 29.8515
|
||||
32.9034 32.9744
|
||||
|
||||
k =-0.3750 1.1250-0.3750 band energies (ev):
|
||||
|
||||
10.3887 10.9610 11.0350 11.4995 11.5970 12.2624 12.5476 13.2341
|
||||
13.3269 14.2139 17.7735 18.1098 21.2529 21.5429 27.2454 27.3741
|
||||
34.3382 34.4027
|
||||
|
||||
k =-0.3750 1.1250 0.6250 band energies (ev):
|
||||
|
||||
10.0298 10.3507 11.0772 11.4510 11.6709 12.1395 12.5363 13.2475
|
||||
13.2857 14.1290 15.3398 15.9194 24.1053 24.3122 29.7611 29.8515
|
||||
32.9035 32.9744
|
||||
|
||||
the Fermi energy is 14.2816 ev
|
||||
|
||||
Writing output data file ni_so.save
|
||||
|
||||
PWSCF : 27.10s CPU time, 27.55s wall time
|
||||
|
||||
init_run : 2.22s CPU
|
||||
electrons : 24.65s CPU
|
||||
|
||||
|
||||
electrons : 24.65s CPU
|
||||
c_bands : 24.65s CPU
|
||||
v_of_rho : 0.07s CPU
|
||||
v_h : 0.00s CPU
|
||||
v_xc : 0.07s CPU
|
||||
newd : 0.24s CPU
|
||||
|
||||
c_bands : 24.65s CPU
|
||||
init_us_2 : 0.01s CPU ( 64 calls, 0.000 s avg)
|
||||
cegterg : 23.67s CPU ( 135 calls, 0.175 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.73s CPU ( 64 calls, 0.011 s avg)
|
||||
cegterg : 23.67s CPU ( 135 calls, 0.175 s avg)
|
||||
h_psi : 14.75s CPU ( 1957 calls, 0.008 s avg)
|
||||
g_psi : 0.54s CPU ( 1758 calls, 0.000 s avg)
|
||||
overlap : 1.34s CPU ( 1758 calls, 0.001 s avg)
|
||||
diaghg : 4.42s CPU ( 1822 calls, 0.002 s avg)
|
||||
update : 0.90s CPU ( 1758 calls, 0.001 s avg)
|
||||
last : 0.84s CPU ( 546 calls, 0.002 s avg)
|
||||
|
||||
h_psi : 14.75s CPU ( 1957 calls, 0.008 s avg)
|
||||
init : 0.49s CPU ( 1957 calls, 0.000 s avg)
|
||||
firstfft : 6.00s CPU ( 28848 calls, 0.000 s avg)
|
||||
secondfft : 6.43s CPU ( 28848 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.88s CPU ( 1957 calls, 0.000 s avg)
|
||||
s_psi : 1.11s CPU ( 1957 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.45s CPU ( 1957 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 31 calls, 0.001 s avg)
|
||||
cft3s : 10.28s CPU ( 115396 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 4 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,317 +0,0 @@
|
|||
|
||||
Program PHONON v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:53:45
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 61 331
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 27.0000 Ry
|
||||
charge density cut-off = 300.0000 Ry
|
||||
convergence threshold = 1.0E-16
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation with spin-orbit
|
||||
|
||||
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
17 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
|
||||
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
|
||||
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
|
||||
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
|
||||
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
|
||||
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
|
||||
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
|
||||
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
|
||||
k( 11) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
|
||||
k( 12) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 13) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000
|
||||
k( 16) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
|
||||
k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000
|
||||
k( 18) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
|
||||
k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 20) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
|
||||
PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 10 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
l(7) = 2
|
||||
l(8) = 2
|
||||
l(9) = 2
|
||||
l(10) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 2 irreducible representations
|
||||
|
||||
Representation 1 2 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
PHONON : 11.21s CPU time, 11.26s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.8000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 1 total cpu time : 15.5 secs av.it.: 4.2
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 2 total cpu time : 19.1 secs av.it.: 8.9
|
||||
thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-08
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 3 total cpu time : 22.5 secs av.it.: 8.4
|
||||
thresh= 0.471E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-09
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 4 total cpu time : 26.0 secs av.it.: 8.4
|
||||
thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-11
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 5 total cpu time : 29.5 secs av.it.: 8.6
|
||||
thresh= 0.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-13
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 6 total cpu time : 33.0 secs av.it.: 8.5
|
||||
thresh= 0.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-15
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 7 total cpu time : 36.5 secs av.it.: 8.6
|
||||
thresh= 0.149E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.686E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 mode # 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 1 total cpu time : 38.6 secs av.it.: 4.1
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-05
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 2 total cpu time : 40.4 secs av.it.: 8.3
|
||||
thresh= 0.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.893E-08
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 3 total cpu time : 42.1 secs av.it.: 7.5
|
||||
thresh= 0.945E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-09
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 4 total cpu time : 43.8 secs av.it.: 7.6
|
||||
thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.578E-11
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 5 total cpu time : 45.5 secs av.it.: 7.7
|
||||
thresh= 0.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-13
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 6 total cpu time : 47.2 secs av.it.: 7.8
|
||||
thresh= 0.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.947E-15
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 7 total cpu time : 48.9 secs av.it.: 7.8
|
||||
thresh= 0.308E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = -0.130685 [THz] = -4.359205 [cm-1]
|
||||
omega( 2) = -0.130685 [THz] = -4.359205 [cm-1]
|
||||
omega( 3) = -0.130116 [THz] = -4.340223 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group:
|
||||
|
||||
omega( 1 - 3) = -4.4 [cm-1] --> A_2u X_4' M_4' I
|
||||
omega( 1 - 3) = -4.4 [cm-1] --> E_u X_5' M_5' I
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 49.13s CPU time, 50.35s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.37s CPU
|
||||
phq_init : 10.25s CPU
|
||||
|
||||
phq_init : 10.25s CPU
|
||||
set_drhoc : 0.91s CPU ( 3 calls, 0.303 s avg)
|
||||
init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
init_us_1 : 1.64s CPU
|
||||
newd : 0.24s CPU
|
||||
dvanqq : 1.21s CPU
|
||||
drho : 6.70s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 1.10s CPU
|
||||
phqscf : 36.82s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 36.82s CPU
|
||||
solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg)
|
||||
drhodv : 0.25s CPU ( 2 calls, 0.127 s avg)
|
||||
|
||||
dynmat0 : 1.10s CPU
|
||||
dynmat_us : 0.42s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 0.68s CPU
|
||||
|
||||
dynmat_us : 0.42s CPU
|
||||
addusdynmat : 0.04s CPU
|
||||
|
||||
phqscf : 36.82s CPU
|
||||
solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg)
|
||||
|
||||
solve_linter : 36.57s CPU ( 2 calls, 18.284 s avg)
|
||||
dvqpsi_us : 0.92s CPU ( 60 calls, 0.015 s avg)
|
||||
ortho : 0.53s CPU ( 420 calls, 0.001 s avg)
|
||||
cgsolve : 21.15s CPU ( 420 calls, 0.050 s avg)
|
||||
incdrhoscf : 1.97s CPU ( 420 calls, 0.005 s avg)
|
||||
addusddens : 3.05s CPU ( 16 calls, 0.191 s avg)
|
||||
vpsifft : 1.42s CPU ( 360 calls, 0.004 s avg)
|
||||
dv_of_drho : 1.76s CPU ( 21 calls, 0.084 s avg)
|
||||
mix_pot : 0.24s CPU ( 14 calls, 0.017 s avg)
|
||||
ef_shift : 0.05s CPU ( 16 calls, 0.003 s avg)
|
||||
localdos : 0.71s CPU ( 2 calls, 0.356 s avg)
|
||||
psymdvscf : 0.32s CPU ( 14 calls, 0.023 s avg)
|
||||
newdq : 3.05s CPU ( 14 calls, 0.218 s avg)
|
||||
adddvscf : 0.27s CPU ( 360 calls, 0.001 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
dvqpsi_us : 0.92s CPU ( 60 calls, 0.015 s avg)
|
||||
dvqpsi_us_on : 0.55s CPU ( 60 calls, 0.009 s avg)
|
||||
|
||||
cgsolve : 21.15s CPU ( 420 calls, 0.050 s avg)
|
||||
ch_psi : 20.84s CPU ( 3906 calls, 0.005 s avg)
|
||||
|
||||
ch_psi : 20.84s CPU ( 3906 calls, 0.005 s avg)
|
||||
h_psiq : 18.10s CPU ( 3906 calls, 0.005 s avg)
|
||||
last : 2.69s CPU ( 3906 calls, 0.001 s avg)
|
||||
|
||||
h_psiq : 18.10s CPU ( 3906 calls, 0.005 s avg)
|
||||
firstfft : 6.89s CPU ( 36717 calls, 0.000 s avg)
|
||||
secondfft : 6.73s CPU ( 36717 calls, 0.000 s avg)
|
||||
add_vuspsi : 1.13s CPU ( 3906 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 1.97s CPU ( 420 calls, 0.005 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 1.69s CPU ( 9192 calls, 0.000 s avg)
|
||||
cft3 : 1.34s CPU ( 1159 calls, 0.001 s avg)
|
||||
cft3s : 13.74s CPU ( 188025 calls, 0.000 s avg)
|
||||
cinterpolate : 0.27s CPU ( 188 calls, 0.001 s avg)
|
||||
davcio : 0.01s CPU ( 1930 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 14 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,358 +0,0 @@
|
|||
|
||||
Program PHONON v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:55: 3
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 85 531
|
||||
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 27.0000 Ry
|
||||
charge density cut-off = 300.0000 Ry
|
||||
convergence threshold = 1.0E-14
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation with spin-orbit
|
||||
|
||||
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 1.00000 )
|
||||
|
||||
9 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
|
||||
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
|
||||
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
|
||||
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
|
||||
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
||||
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
|
||||
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
|
||||
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
|
||||
k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
|
||||
k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
|
||||
k( 23) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 24) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 27) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500
|
||||
k( 28) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000
|
||||
k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
|
||||
k( 31) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
|
||||
k( 32) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000
|
||||
k( 33) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 34) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 35) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 36) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 37) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500
|
||||
k( 38) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000
|
||||
k( 39) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500
|
||||
k( 40) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
|
||||
k( 41) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500
|
||||
k( 42) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
|
||||
k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
|
||||
k( 44) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
|
||||
k( 45) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500
|
||||
k( 46) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
|
||||
k( 47) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500
|
||||
k( 48) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000
|
||||
k( 49) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500
|
||||
k( 50) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
|
||||
k( 51) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500
|
||||
k( 52) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
|
||||
k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
|
||||
k( 54) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
|
||||
k( 55) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500
|
||||
k( 56) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
|
||||
k( 57) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 58) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0000000
|
||||
k( 59) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
|
||||
k( 60) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
|
||||
k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
|
||||
k( 63) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500
|
||||
k( 64) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000
|
||||
|
||||
PseudoPot. # 1 for Ni read from file NirelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 10 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
l(7) = 2
|
||||
l(8) = 2
|
||||
l(9) = 2
|
||||
l(10) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 3 irreducible representations
|
||||
|
||||
Representation 1 1 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
|
||||
Representation 3 1 modes - To be done
|
||||
PHONON : 15.91s CPU time, 15.97s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.8000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
|
||||
Representation # 1 mode # 1
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 19.8 secs av.it.: 5.2
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04
|
||||
|
||||
iter # 2 total cpu time : 22.8 secs av.it.: 8.6
|
||||
thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04
|
||||
|
||||
iter # 3 total cpu time : 25.7 secs av.it.: 7.9
|
||||
thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-08
|
||||
|
||||
iter # 4 total cpu time : 28.6 secs av.it.: 8.2
|
||||
thresh= 0.576E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-10
|
||||
|
||||
iter # 5 total cpu time : 31.4 secs av.it.: 7.8
|
||||
thresh= 0.655E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-11
|
||||
|
||||
iter # 6 total cpu time : 34.2 secs av.it.: 7.9
|
||||
thresh= 0.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-13
|
||||
|
||||
iter # 7 total cpu time : 37.1 secs av.it.: 8.2
|
||||
thresh= 0.159E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.427E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 mode # 2
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 39.8 secs av.it.: 4.5
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05
|
||||
|
||||
iter # 2 total cpu time : 42.8 secs av.it.: 8.6
|
||||
thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06
|
||||
|
||||
iter # 3 total cpu time : 45.8 secs av.it.: 8.5
|
||||
thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-08
|
||||
|
||||
iter # 4 total cpu time : 48.6 secs av.it.: 8.1
|
||||
thresh= 0.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.481E-11
|
||||
|
||||
iter # 5 total cpu time : 51.4 secs av.it.: 7.7
|
||||
thresh= 0.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.306E-12
|
||||
|
||||
iter # 6 total cpu time : 54.3 secs av.it.: 8.1
|
||||
thresh= 0.553E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-13
|
||||
|
||||
iter # 7 total cpu time : 57.2 secs av.it.: 8.2
|
||||
thresh= 0.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 3 mode # 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 59.9 secs av.it.: 4.6
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05
|
||||
|
||||
iter # 2 total cpu time : 62.9 secs av.it.: 8.6
|
||||
thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06
|
||||
|
||||
iter # 3 total cpu time : 65.9 secs av.it.: 8.6
|
||||
thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-08
|
||||
|
||||
iter # 4 total cpu time : 68.7 secs av.it.: 8.1
|
||||
thresh= 0.326E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-11
|
||||
|
||||
iter # 5 total cpu time : 71.5 secs av.it.: 7.8
|
||||
thresh= 0.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-12
|
||||
|
||||
iter # 6 total cpu time : 74.4 secs av.it.: 8.1
|
||||
thresh= 0.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13
|
||||
|
||||
iter # 7 total cpu time : 77.3 secs av.it.: 8.2
|
||||
thresh= 0.121E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 2
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 1.000000000
|
||||
2 0.000000000 1.000000000 0.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 1.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 6.425256 [THz] = 214.324880 [cm-1]
|
||||
omega( 2) = 6.427450 [THz] = 214.398065 [cm-1]
|
||||
omega( 3) = 8.503569 [THz] = 283.650425 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group:
|
||||
|
||||
omega( 1 - 1) = 214.3 [cm-1] --> B_2u
|
||||
omega( 2 - 2) = 214.4 [cm-1] --> B_3u
|
||||
omega( 3 - 3) = 283.7 [cm-1] --> B_1u
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 1m17.56s CPU time, 1m19.44s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.36s CPU
|
||||
phq_init : 14.61s CPU
|
||||
|
||||
phq_init : 14.61s CPU
|
||||
set_drhoc : 0.91s CPU ( 3 calls, 0.303 s avg)
|
||||
init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
init_us_1 : 1.73s CPU
|
||||
newd : 0.24s CPU
|
||||
dvanqq : 1.42s CPU
|
||||
drho : 10.75s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 1.32s CPU
|
||||
phqscf : 60.33s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 60.33s CPU
|
||||
solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg)
|
||||
drhodv : 0.54s CPU ( 3 calls, 0.181 s avg)
|
||||
|
||||
dynmat0 : 1.32s CPU
|
||||
dynmat_us : 0.64s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 0.68s CPU
|
||||
|
||||
dynmat_us : 0.64s CPU
|
||||
addusdynmat : 0.04s CPU
|
||||
|
||||
phqscf : 60.33s CPU
|
||||
solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg)
|
||||
|
||||
solve_linter : 59.79s CPU ( 3 calls, 19.930 s avg)
|
||||
dvqpsi_us : 1.51s CPU ( 96 calls, 0.016 s avg)
|
||||
ortho : 0.84s CPU ( 672 calls, 0.001 s avg)
|
||||
cgsolve : 37.36s CPU ( 672 calls, 0.056 s avg)
|
||||
incdrhoscf : 3.32s CPU ( 672 calls, 0.005 s avg)
|
||||
addusddens : 6.17s CPU ( 24 calls, 0.257 s avg)
|
||||
vpsifft : 2.59s CPU ( 576 calls, 0.005 s avg)
|
||||
dv_of_drho : 1.69s CPU ( 21 calls, 0.080 s avg)
|
||||
mix_pot : 0.21s CPU ( 21 calls, 0.010 s avg)
|
||||
psymdvscf : 0.20s CPU ( 21 calls, 0.009 s avg)
|
||||
newdq : 5.04s CPU ( 21 calls, 0.240 s avg)
|
||||
adddvscf : 0.45s CPU ( 576 calls, 0.001 s avg)
|
||||
drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg)
|
||||
|
||||
dvqpsi_us : 1.51s CPU ( 96 calls, 0.016 s avg)
|
||||
dvqpsi_us_on : 0.82s CPU ( 96 calls, 0.009 s avg)
|
||||
|
||||
cgsolve : 37.36s CPU ( 672 calls, 0.056 s avg)
|
||||
ch_psi : 36.89s CPU ( 6278 calls, 0.006 s avg)
|
||||
|
||||
ch_psi : 36.89s CPU ( 6278 calls, 0.006 s avg)
|
||||
h_psiq : 32.47s CPU ( 6278 calls, 0.005 s avg)
|
||||
last : 4.31s CPU ( 6278 calls, 0.001 s avg)
|
||||
|
||||
h_psiq : 32.47s CPU ( 6278 calls, 0.005 s avg)
|
||||
firstfft : 12.22s CPU ( 58629 calls, 0.000 s avg)
|
||||
secondfft : 13.11s CPU ( 58629 calls, 0.000 s avg)
|
||||
add_vuspsi : 1.89s CPU ( 6278 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 3.32s CPU ( 672 calls, 0.005 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 2.71s CPU ( 14828 calls, 0.000 s avg)
|
||||
cft3 : 1.26s CPU ( 1101 calls, 0.001 s avg)
|
||||
cft3s : 25.81s CPU ( 298276 calls, 0.000 s avg)
|
||||
cinterpolate : 0.25s CPU ( 180 calls, 0.001 s avg)
|
||||
davcio : 0.02s CPU ( 3703 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,627 +0,0 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:53:25
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
|
||||
|
||||
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 27 451 6423 15 163 1411 61 331
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 6.6500 a.u.
|
||||
unit-cell volume = 73.5199 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 27.0000 Ry
|
||||
charge density cutoff = 300.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Noncollinear calculation with spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 6.650000 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 Ni read from file NirelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1195 points, 10 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
l(7) = 2
|
||||
l(8) = 2
|
||||
l(9) = 2
|
||||
l(10) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 10.00 58.69340 Ni( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
|
||||
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
|
||||
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
|
||||
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
|
||||
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
|
||||
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
|
||||
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
|
||||
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
|
||||
k( 11) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500
|
||||
k( 12) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
k( 13) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 14) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 15) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000
|
||||
k( 16) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
|
||||
k( 17) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000
|
||||
k( 18) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
|
||||
k( 19) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
||||
k( 20) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500
|
||||
|
||||
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
|
||||
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18)
|
||||
NL pseudopotentials 0.09 Mb ( 179, 34)
|
||||
Each V/rho on FFT grid 0.30 Mb ( 19683)
|
||||
Each G-vector array 0.05 Mb ( 6423)
|
||||
G-vector shells 0.00 Mb ( 115)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.39 Mb ( 358, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.02 Mb ( 34, 2, 18)
|
||||
Arrays for rho mixing 2.40 Mb ( 19683, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000003 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99954, renormalised to 10.00000
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.914207
|
||||
magnetization : 4.457103 0.000000 0.000000
|
||||
magnetization/charge: 0.500000 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 4.457103 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
Starting wfc are 12 atomic + 6 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.49 secs
|
||||
|
||||
per-process dynamical memory: 13.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.4
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.524796
|
||||
magnetization : 2.472493 0.000000 0.000000
|
||||
magnetization/charge: 0.290035 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 2.472493 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.22 secs
|
||||
|
||||
total energy = -90.41699959 Ry
|
||||
Harris-Foulkes estimate = -90.58664939 Ry
|
||||
estimated scf accuracy < 0.60356607 Ry
|
||||
|
||||
total magnetization = 1.62 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 1.63 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.04E-03, avg # of iterations = 2.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.727682
|
||||
magnetization : 1.914444 0.000000 0.000000
|
||||
magnetization/charge: 0.219353 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 1.914444 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.59 secs
|
||||
|
||||
total energy = -90.54628521 Ry
|
||||
Harris-Foulkes estimate = -90.84925362 Ry
|
||||
estimated scf accuracy < 0.82515410 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.74 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.04E-03, avg # of iterations = 1.1
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.735979
|
||||
magnetization : 0.625148 0.000000 0.000000
|
||||
magnetization/charge: 0.071560 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.625148 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.83 secs
|
||||
|
||||
total energy = -90.68987845 Ry
|
||||
Harris-Foulkes estimate = -90.67048524 Ry
|
||||
estimated scf accuracy < 0.02633018 Ry
|
||||
|
||||
total magnetization = 0.83 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.98 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.63E-04, avg # of iterations = 1.8
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.734340
|
||||
magnetization : 0.751428 0.000000 0.000000
|
||||
magnetization/charge: 0.086031 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.751428 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 8.11 secs
|
||||
|
||||
total energy = -90.69738104 Ry
|
||||
Harris-Foulkes estimate = -90.69722420 Ry
|
||||
estimated scf accuracy < 0.00104017 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.81 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.04E-05, avg # of iterations = 3.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.739357
|
||||
magnetization : 0.719229 0.000000 0.000000
|
||||
magnetization/charge: 0.082298 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.719229 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 9.49 secs
|
||||
|
||||
total energy = -90.69765937 Ry
|
||||
Harris-Foulkes estimate = -90.69766437 Ry
|
||||
estimated scf accuracy < 0.00009917 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.79 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.92E-07, avg # of iterations = 2.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738356
|
||||
magnetization : 0.724826 0.000000 0.000000
|
||||
magnetization/charge: 0.082948 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.724826 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.81 secs
|
||||
|
||||
total energy = -90.69769903 Ry
|
||||
Harris-Foulkes estimate = -90.69769577 Ry
|
||||
estimated scf accuracy < 0.00001361 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.36E-07, avg # of iterations = 1.2
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738097
|
||||
magnetization : 0.728699 0.000000 0.000000
|
||||
magnetization/charge: 0.083393 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.728699 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 12.06 secs
|
||||
|
||||
total energy = -90.69769997 Ry
|
||||
Harris-Foulkes estimate = -90.69769894 Ry
|
||||
estimated scf accuracy < 0.00000235 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-08, avg # of iterations = 1.9
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738091
|
||||
magnetization : 0.729329 0.000000 0.000000
|
||||
magnetization/charge: 0.083466 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.729329 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 13.34 secs
|
||||
|
||||
total energy = -90.69770162 Ry
|
||||
Harris-Foulkes estimate = -90.69770153 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-10, avg # of iterations = 2.3
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738095
|
||||
magnetization : 0.729314 0.000000 0.000000
|
||||
magnetization/charge: 0.083464 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.729314 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 14.70 secs
|
||||
|
||||
total energy = -90.69770188 Ry
|
||||
Harris-Foulkes estimate = -90.69770186 Ry
|
||||
estimated scf accuracy < 2.9E-10 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-12, avg # of iterations = 2.4
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738096
|
||||
magnetization : 0.729300 0.000000 0.000000
|
||||
magnetization/charge: 0.083462 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.729300 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 16.13 secs
|
||||
|
||||
total energy = -90.69770197 Ry
|
||||
Harris-Foulkes estimate = -90.69770197 Ry
|
||||
estimated scf accuracy < 9.1E-11 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.13E-13, avg # of iterations = 1.5
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738097
|
||||
magnetization : 0.729298 0.000000 0.000000
|
||||
magnetization/charge: 0.083462 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.729298 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 17.38 secs
|
||||
|
||||
total energy = -90.69770198 Ry
|
||||
Harris-Foulkes estimate = -90.69770198 Ry
|
||||
estimated scf accuracy < 1.7E-11 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 27.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-13, avg # of iterations = 2.0
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 8.738097
|
||||
magnetization : 0.729296 0.000000 0.000000
|
||||
magnetization/charge: 0.083462 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 0.729296 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 18.71 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
||||
|
||||
5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476
|
||||
12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152
|
||||
41.0034 41.0254
|
||||
|
||||
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
||||
|
||||
8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003
|
||||
12.9379 13.5831 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158
|
||||
39.6127 39.6736
|
||||
|
||||
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
||||
|
||||
9.6835 10.1793 11.5342 11.9965 12.1409 12.2292 12.7435 12.8073
|
||||
13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518
|
||||
36.0312 36.1014
|
||||
|
||||
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
||||
|
||||
7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448
|
||||
13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334
|
||||
36.7629 36.8199
|
||||
|
||||
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
||||
|
||||
9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004
|
||||
13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738
|
||||
32.3433 32.3982
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577
|
||||
13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741
|
||||
28.3202 28.4164
|
||||
|
||||
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327
|
||||
13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515
|
||||
32.9031 32.9747
|
||||
|
||||
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923
|
||||
14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794
|
||||
30.0972 30.1144
|
||||
|
||||
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
||||
|
||||
9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732
|
||||
13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619
|
||||
39.1987 39.2491
|
||||
|
||||
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341
|
||||
13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741
|
||||
34.3382 34.4027
|
||||
|
||||
k =-0.1250-0.3750-0.3750 ( 171 PWs) bands (ev):
|
||||
|
||||
8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941
|
||||
12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156
|
||||
39.6132 39.6730
|
||||
|
||||
k = 0.6250 0.3750 0.3750 ( 172 PWs) bands (ev):
|
||||
|
||||
9.6834 10.1794 11.5370 11.9746 12.1584 12.2407 12.7078 12.8333
|
||||
13.5959 14.4650 15.5050 15.8932 20.5192 20.9038 33.7440 33.7516
|
||||
36.0311 36.1015
|
||||
|
||||
k = 0.3750 0.1250 0.1250 ( 169 PWs) bands (ev):
|
||||
|
||||
7.3413 7.3666 11.2027 11.9741 12.0391 12.1833 12.6879 12.8720
|
||||
13.0153 13.1782 13.4992 13.9246 31.2735 31.3753 36.2547 36.3333
|
||||
36.7630 36.8198
|
||||
|
||||
k = 0.6250-0.1250-0.1250 ( 178 PWs) bands (ev):
|
||||
|
||||
9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883
|
||||
13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735
|
||||
32.3435 32.3980
|
||||
|
||||
k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516
|
||||
13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742
|
||||
28.3203 28.4163
|
||||
|
||||
k = 0.8750 0.1250 0.6250 ( 179 PWs) bands (ev):
|
||||
|
||||
10.4045 10.6648 10.8810 11.3110 11.6547 12.3357 12.9521 13.5538
|
||||
13.6557 14.5059 19.0544 19.3252 22.3394 22.5393 26.0191 26.1741
|
||||
28.3205 28.4162
|
||||
|
||||
k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391
|
||||
13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516
|
||||
32.9032 32.9745
|
||||
|
||||
k = 0.6250-0.1250 0.3750 ( 174 PWs) bands (ev):
|
||||
|
||||
10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2473
|
||||
13.2856 14.1290 15.3396 15.9195 24.1054 24.3122 29.7611 29.8514
|
||||
32.9035 32.9744
|
||||
|
||||
k =-0.8750-0.1250-0.1250 ( 176 PWs) bands (ev):
|
||||
|
||||
9.7943 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651
|
||||
14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793
|
||||
30.0972 30.1145
|
||||
|
||||
k = 1.1250 0.3750 0.3750 ( 176 PWs) bands (ev):
|
||||
|
||||
10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250
|
||||
13.3363 14.2135 17.7735 18.1097 21.2531 21.5428 27.2454 27.3742
|
||||
34.3383 34.4026
|
||||
|
||||
the Fermi energy is 14.2816 ev
|
||||
|
||||
! total energy = -90.69770198 Ry
|
||||
Harris-Foulkes estimate = -90.69770198 Ry
|
||||
estimated scf accuracy < 2.4E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -1.63691514 Ry
|
||||
hartree contribution = 15.23264578 Ry
|
||||
xc contribution = -35.34793714 Ry
|
||||
ewald contribution = -68.94529435 Ry
|
||||
smearing contrib. (-TS) = -0.00020113 Ry
|
||||
|
||||
total magnetization = 0.69 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 12 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
it, count: 1 0 0
|
||||
1.000000 2.000000 3.000000
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
Writing output data file ni_so.save
|
||||
|
||||
PWSCF : 19.43s CPU time, 20.04s wall time
|
||||
|
||||
init_run : 2.36s CPU
|
||||
electrons : 16.22s CPU
|
||||
forces : 0.63s CPU
|
||||
|
||||
|
||||
electrons : 16.22s CPU
|
||||
c_bands : 7.52s CPU ( 12 calls, 0.627 s avg)
|
||||
sum_band : 4.60s CPU ( 12 calls, 0.383 s avg)
|
||||
v_of_rho : 0.95s CPU ( 13 calls, 0.073 s avg)
|
||||
v_h : 0.02s CPU ( 13 calls, 0.001 s avg)
|
||||
v_xc : 1.00s CPU ( 14 calls, 0.071 s avg)
|
||||
newd : 3.10s CPU ( 13 calls, 0.238 s avg)
|
||||
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
|
||||
c_bands : 7.52s CPU ( 12 calls, 0.627 s avg)
|
||||
init_us_2 : 0.10s CPU ( 520 calls, 0.000 s avg)
|
||||
cegterg : 6.73s CPU ( 240 calls, 0.028 s avg)
|
||||
|
||||
sum_band : 4.60s CPU ( 12 calls, 0.383 s avg)
|
||||
becsum : 0.08s CPU ( 240 calls, 0.000 s avg)
|
||||
addusdens : 3.22s CPU ( 12 calls, 0.268 s avg)
|
||||
|
||||
wfcrot : 0.20s CPU ( 20 calls, 0.010 s avg)
|
||||
cegterg : 6.73s CPU ( 240 calls, 0.028 s avg)
|
||||
h_psi : 4.73s CPU ( 773 calls, 0.006 s avg)
|
||||
g_psi : 0.13s CPU ( 513 calls, 0.000 s avg)
|
||||
overlap : 0.26s CPU ( 513 calls, 0.001 s avg)
|
||||
diaghg : 0.91s CPU ( 753 calls, 0.001 s avg)
|
||||
update : 0.16s CPU ( 513 calls, 0.000 s avg)
|
||||
last : 0.09s CPU ( 240 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 4.73s CPU ( 773 calls, 0.006 s avg)
|
||||
init : 0.20s CPU ( 773 calls, 0.000 s avg)
|
||||
firstfft : 1.96s CPU ( 10290 calls, 0.000 s avg)
|
||||
secondfft : 1.89s CPU ( 10290 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.34s CPU ( 773 calls, 0.000 s avg)
|
||||
s_psi : 0.38s CPU ( 773 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.27s CPU ( 1033 calls, 0.000 s avg)
|
||||
cft3 : 0.63s CPU ( 546 calls, 0.001 s avg)
|
||||
cft3s : 3.61s CPU ( 49900 calls, 0.000 s avg)
|
||||
interpolate : 0.14s CPU ( 100 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 760 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,205 +0,0 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:50:37
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Fixed quantization axis for GGA: 0.000000 0.000000 0.000000
|
||||
|
||||
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
|
||||
Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 30 583 9409 20 241 2421 91 609
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.5500 a.u.
|
||||
unit-cell volume = 107.5922 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 300.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 7.550000 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 Pt read from file PtrelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
|
||||
k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
||||
k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
|
||||
G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18)
|
||||
NL pseudopotentials 0.12 Mb ( 302, 26)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.07 Mb ( 9409)
|
||||
G-vector shells 0.00 Mb ( 147)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.66 Mb ( 604, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 18)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
The potential is recalculated from file :
|
||||
Pt_pbe.save/charge-density.xml
|
||||
|
||||
Starting wfc are 12 atomic + 6 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.00 secs
|
||||
|
||||
per-process dynamical memory: 12.5 Mb
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-14, avg # of iterations = 27.3
|
||||
|
||||
total cpu time spent up to now is 6.39 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k =-0.2500 0.2500 0.2500 band energies (ev):
|
||||
|
||||
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
|
||||
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
|
||||
38.2229 38.2229
|
||||
|
||||
k = 0.7500 0.2500 0.2500 band energies (ev):
|
||||
|
||||
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
|
||||
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
|
||||
32.4551 32.4551
|
||||
|
||||
k = 0.2500-0.2500 0.7500 band energies (ev):
|
||||
|
||||
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
|
||||
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
|
||||
32.4551 32.4551
|
||||
|
||||
k = 1.2500-0.2500 0.7500 band energies (ev):
|
||||
|
||||
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
|
||||
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
|
||||
32.4551 32.4551
|
||||
|
||||
k = 0.7500 0.2500 0.2500 band energies (ev):
|
||||
|
||||
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
|
||||
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
|
||||
32.4551 32.4551
|
||||
|
||||
k = 1.7500 0.2500 0.2500 band energies (ev):
|
||||
|
||||
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
|
||||
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
|
||||
38.2229 38.2229
|
||||
|
||||
the Fermi energy is 16.9441 ev
|
||||
|
||||
Writing output data file Pt_pbe.save
|
||||
|
||||
PWSCF : 6.43s CPU time, 6.52s wall time
|
||||
|
||||
init_run : 1.94s CPU
|
||||
electrons : 4.39s CPU
|
||||
|
||||
|
||||
electrons : 4.39s CPU
|
||||
c_bands : 4.39s CPU
|
||||
v_of_rho : 0.04s CPU
|
||||
v_h : 0.00s CPU
|
||||
v_xc : 0.03s CPU
|
||||
newd : 0.11s CPU
|
||||
|
||||
c_bands : 4.39s CPU
|
||||
init_us_2 : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
cegterg : 4.21s CPU ( 12 calls, 0.351 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.16s CPU ( 6 calls, 0.026 s avg)
|
||||
cegterg : 4.21s CPU ( 12 calls, 0.351 s avg)
|
||||
h_psi : 3.27s CPU ( 182 calls, 0.018 s avg)
|
||||
g_psi : 0.08s CPU ( 164 calls, 0.000 s avg)
|
||||
overlap : 0.19s CPU ( 164 calls, 0.001 s avg)
|
||||
diaghg : 0.40s CPU ( 170 calls, 0.002 s avg)
|
||||
update : 0.14s CPU ( 164 calls, 0.001 s avg)
|
||||
last : 0.12s CPU ( 44 calls, 0.003 s avg)
|
||||
|
||||
h_psi : 3.27s CPU ( 182 calls, 0.018 s avg)
|
||||
init : 0.06s CPU ( 182 calls, 0.000 s avg)
|
||||
firstfft : 1.46s CPU ( 2451 calls, 0.001 s avg)
|
||||
secondfft : 1.47s CPU ( 2451 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.08s CPU ( 182 calls, 0.000 s avg)
|
||||
s_psi : 0.09s CPU ( 182 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.06s CPU ( 182 calls, 0.000 s avg)
|
||||
cft3 : 0.03s CPU ( 19 calls, 0.002 s avg)
|
||||
cft3s : 2.66s CPU ( 9808 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,238 +0,0 @@
|
|||
|
||||
Program PHONON v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:50:17
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
|
||||
Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 30 583 9409 20 241 2421 73 411
|
||||
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.5500 a.u.
|
||||
unit-cell volume = 107.5922 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 30.0000 Ry
|
||||
charge density cut-off = 300.0000 Ry
|
||||
convergence threshold = 1.0E-16
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
49 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
|
||||
PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 1 irreducible representations
|
||||
|
||||
Representation 1 3 modes - To be done
|
||||
PHONON : 4.07s CPU time, 4.12s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.8000
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 1 total cpu time : 7.1 secs av.it.: 6.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-07
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 2 total cpu time : 9.4 secs av.it.: 14.5
|
||||
thresh= 0.166E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-08
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 3 total cpu time : 11.6 secs av.it.: 13.2
|
||||
thresh= 0.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E-10
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 4 total cpu time : 13.9 secs av.it.: 13.5
|
||||
thresh= 0.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 5 total cpu time : 16.1 secs av.it.: 13.5
|
||||
thresh= 0.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-15
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
|
||||
iter # 6 total cpu time : 18.3 secs av.it.: 13.7
|
||||
thresh= 0.228E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 1
|
||||
List of q in the star:
|
||||
1 0.000000000 0.000000000 0.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 0.034554 [THz] = 1.152594 [cm-1]
|
||||
omega( 2) = 0.034554 [THz] = 1.152594 [cm-1]
|
||||
omega( 3) = 0.034554 [THz] = 1.152594 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, O_h (m-3m) point group:
|
||||
|
||||
omega( 1 - 3) = 1.2 [cm-1] --> T_1u G_15 G_4- I
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 18.43s CPU time, 19.93s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.11s CPU
|
||||
phq_init : 3.47s CPU
|
||||
|
||||
phq_init : 3.47s CPU
|
||||
set_drhoc : 1.53s CPU ( 3 calls, 0.511 s avg)
|
||||
init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg)
|
||||
init_us_1 : 1.49s CPU
|
||||
newd : 0.11s CPU
|
||||
dvanqq : 0.51s CPU
|
||||
drho : 0.65s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 1.11s CPU
|
||||
phqscf : 13.25s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 13.25s CPU
|
||||
solve_linter : 13.23s CPU
|
||||
drhodv : 0.02s CPU
|
||||
|
||||
dynmat0 : 1.11s CPU
|
||||
dynmat_us : 0.05s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 1.06s CPU
|
||||
|
||||
dynmat_us : 0.05s CPU
|
||||
addusdynmat : 0.02s CPU
|
||||
|
||||
phqscf : 13.25s CPU
|
||||
solve_linter : 13.23s CPU
|
||||
|
||||
solve_linter : 13.23s CPU
|
||||
dvqpsi_us : 0.16s CPU ( 6 calls, 0.027 s avg)
|
||||
ortho : 0.05s CPU ( 36 calls, 0.002 s avg)
|
||||
cgsolve : 6.83s CPU ( 36 calls, 0.190 s avg)
|
||||
incdrhoscf : 0.44s CPU ( 36 calls, 0.012 s avg)
|
||||
addusddens : 1.01s CPU ( 7 calls, 0.145 s avg)
|
||||
vpsifft : 0.36s CPU ( 30 calls, 0.012 s avg)
|
||||
dv_of_drho : 0.61s CPU ( 18 calls, 0.034 s avg)
|
||||
mix_pot : 0.24s CPU ( 6 calls, 0.040 s avg)
|
||||
ef_shift : 0.07s CPU ( 7 calls, 0.010 s avg)
|
||||
localdos : 0.27s CPU
|
||||
psymdvscf : 0.94s CPU ( 6 calls, 0.156 s avg)
|
||||
newdq : 1.94s CPU ( 6 calls, 0.324 s avg)
|
||||
adddvscf : 0.02s CPU ( 30 calls, 0.001 s avg)
|
||||
drhodvus : 0.00s CPU
|
||||
|
||||
dvqpsi_us : 0.16s CPU ( 6 calls, 0.027 s avg)
|
||||
dvqpsi_us_on : 0.04s CPU ( 6 calls, 0.007 s avg)
|
||||
|
||||
cgsolve : 6.83s CPU ( 36 calls, 0.190 s avg)
|
||||
ch_psi : 6.75s CPU ( 613 calls, 0.011 s avg)
|
||||
|
||||
ch_psi : 6.75s CPU ( 613 calls, 0.011 s avg)
|
||||
h_psiq : 6.26s CPU ( 613 calls, 0.010 s avg)
|
||||
last : 0.48s CPU ( 613 calls, 0.001 s avg)
|
||||
|
||||
h_psiq : 6.26s CPU ( 613 calls, 0.010 s avg)
|
||||
firstfft : 2.90s CPU ( 5120 calls, 0.001 s avg)
|
||||
secondfft : 2.71s CPU ( 5120 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.17s CPU ( 613 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 0.44s CPU ( 36 calls, 0.012 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU
|
||||
|
||||
General routines
|
||||
ccalbec : 0.29s CPU ( 1350 calls, 0.000 s avg)
|
||||
cft3 : 0.77s CPU ( 517 calls, 0.001 s avg)
|
||||
cft3s : 6.01s CPU ( 24231 calls, 0.000 s avg)
|
||||
cinterpolate : 0.30s CPU ( 151 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 204 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,254 +0,0 @@
|
|||
|
||||
Program PHONON v.3.2cvs starts ...
|
||||
Today is 3Sep2007 at 9:50:43
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
|
||||
Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 30 583 9409 20 241 2421 91 609
|
||||
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.5500 a.u.
|
||||
unit-cell volume = 107.5922 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
kinetic-energy cut-off = 30.0000 Ry
|
||||
charge density cut-off = 300.0000 Ry
|
||||
convergence threshold = 1.0E-16
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.5000 0.0000 0.5000 )
|
||||
a(2) = ( 0.0000 0.5000 0.5000 )
|
||||
a(3) = ( -0.5000 0.5000 0.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.0000 -1.0000 1.0000 )
|
||||
b(2) = ( 1.0000 1.0000 1.0000 )
|
||||
b(3) = ( -1.0000 1.0000 -1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 1.00000 0.00000 0.00000 )
|
||||
|
||||
17 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
|
||||
k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
||||
k( 5) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 6) = ( 1.7500000 0.2500000 0.2500000), wk = 0.0000000
|
||||
|
||||
PseudoPot. # 1 for Pt read from file PtrelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 2 irreducible representations
|
||||
|
||||
Representation 1 2 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
PHONON : 4.68s CPU time, 4.72s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.8000
|
||||
|
||||
|
||||
Representation # 1 modes # 1 2
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 7.6 secs av.it.: 7.8
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-06
|
||||
|
||||
iter # 2 total cpu time : 9.8 secs av.it.: 14.5
|
||||
thresh= 0.589E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07
|
||||
|
||||
iter # 3 total cpu time : 12.0 secs av.it.: 13.7
|
||||
thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-09
|
||||
|
||||
iter # 4 total cpu time : 14.2 secs av.it.: 13.3
|
||||
thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-12
|
||||
|
||||
iter # 5 total cpu time : 16.4 secs av.it.: 13.5
|
||||
thresh= 0.880E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-14
|
||||
|
||||
iter # 6 total cpu time : 18.5 secs av.it.: 12.5
|
||||
thresh= 0.823E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-15
|
||||
|
||||
iter # 7 total cpu time : 20.6 secs av.it.: 13.0
|
||||
thresh= 0.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-18
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
|
||||
Representation # 2 mode # 3
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 21.7 secs av.it.: 8.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-04
|
||||
|
||||
iter # 2 total cpu time : 22.9 secs av.it.: 13.0
|
||||
thresh= 0.472E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-04
|
||||
|
||||
iter # 3 total cpu time : 24.0 secs av.it.: 12.0
|
||||
thresh= 0.490E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.345E-08
|
||||
|
||||
iter # 4 total cpu time : 25.2 secs av.it.: 12.3
|
||||
thresh= 0.588E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10
|
||||
|
||||
iter # 5 total cpu time : 26.3 secs av.it.: 11.3
|
||||
thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.663E-12
|
||||
|
||||
iter # 6 total cpu time : 27.5 secs av.it.: 12.3
|
||||
thresh= 0.814E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-14
|
||||
|
||||
iter # 7 total cpu time : 28.6 secs av.it.: 12.3
|
||||
thresh= 0.362E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Convergence has been achieved
|
||||
|
||||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 1.000000000 0.000000000 0.000000000
|
||||
2 0.000000000 1.000000000 0.000000000
|
||||
3 0.000000000 0.000000000 1.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 1.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 3.477577 [THz] = 116.000251 [cm-1]
|
||||
omega( 2) = 3.477577 [THz] = 116.000251 [cm-1]
|
||||
omega( 3) = 5.400174 [THz] = 180.131623 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_4h(4/mmm) point group:
|
||||
|
||||
omega( 1 - 2) = 116.0 [cm-1] --> E_u X_5' M_5'
|
||||
omega( 3 - 3) = 180.1 [cm-1] --> A_2u X_4' M_4'
|
||||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 28.64s CPU time, 31.44s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.10s CPU
|
||||
phq_init : 4.20s CPU
|
||||
|
||||
phq_init : 4.20s CPU
|
||||
set_drhoc : 1.52s CPU ( 3 calls, 0.508 s avg)
|
||||
init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg)
|
||||
init_us_1 : 1.54s CPU
|
||||
newd : 0.11s CPU
|
||||
dvanqq : 0.70s CPU
|
||||
drho : 1.13s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 1.12s CPU
|
||||
phqscf : 22.84s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 22.84s CPU
|
||||
solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg)
|
||||
drhodv : 0.04s CPU ( 2 calls, 0.018 s avg)
|
||||
|
||||
dynmat0 : 1.12s CPU
|
||||
dynmat_us : 0.06s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 1.05s CPU
|
||||
|
||||
dynmat_us : 0.06s CPU
|
||||
addusdynmat : 0.02s CPU
|
||||
|
||||
phqscf : 22.84s CPU
|
||||
solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg)
|
||||
|
||||
solve_linter : 22.80s CPU ( 2 calls, 11.400 s avg)
|
||||
dvqpsi_us : 0.25s CPU ( 9 calls, 0.027 s avg)
|
||||
ortho : 0.09s CPU ( 63 calls, 0.001 s avg)
|
||||
cgsolve : 11.75s CPU ( 63 calls, 0.187 s avg)
|
||||
incdrhoscf : 0.79s CPU ( 63 calls, 0.013 s avg)
|
||||
addusddens : 3.45s CPU ( 16 calls, 0.216 s avg)
|
||||
vpsifft : 0.66s CPU ( 54 calls, 0.012 s avg)
|
||||
dv_of_drho : 0.72s CPU ( 21 calls, 0.034 s avg)
|
||||
mix_pot : 0.27s CPU ( 14 calls, 0.019 s avg)
|
||||
psymdvscf : 0.45s CPU ( 14 calls, 0.032 s avg)
|
||||
newdq : 4.24s CPU ( 14 calls, 0.303 s avg)
|
||||
adddvscf : 0.05s CPU ( 54 calls, 0.001 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg)
|
||||
|
||||
dvqpsi_us : 0.25s CPU ( 9 calls, 0.027 s avg)
|
||||
dvqpsi_us_on : 0.06s CPU ( 9 calls, 0.006 s avg)
|
||||
|
||||
cgsolve : 11.75s CPU ( 63 calls, 0.187 s avg)
|
||||
ch_psi : 11.63s CPU ( 1009 calls, 0.012 s avg)
|
||||
|
||||
ch_psi : 11.63s CPU ( 1009 calls, 0.012 s avg)
|
||||
h_psiq : 10.84s CPU ( 1009 calls, 0.011 s avg)
|
||||
last : 0.78s CPU ( 1009 calls, 0.001 s avg)
|
||||
|
||||
h_psiq : 10.84s CPU ( 1009 calls, 0.011 s avg)
|
||||
firstfft : 4.85s CPU ( 8580 calls, 0.001 s avg)
|
||||
secondfft : 4.86s CPU ( 8580 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.26s CPU ( 1009 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 0.79s CPU ( 63 calls, 0.013 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.50s CPU ( 2231 calls, 0.000 s avg)
|
||||
cft3 : 0.82s CPU ( 539 calls, 0.002 s avg)
|
||||
cft3s : 10.44s CPU ( 40453 calls, 0.000 s avg)
|
||||
cinterpolate : 0.36s CPU ( 171 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 418 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 14 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
@ -1,290 +0,0 @@
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Program PWSCF v.3.2cvs starts ...
|
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Today is 3Sep2007 at 9:50:10
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|
||||
Parallel version (MPI)
|
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|
||||
Number of processors in use: 1
|
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|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
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|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Fixed quantization axis for GGA: 0.000000 0.000000 0.000000
|
||||
|
||||
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
|
||||
Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 30 583 9409 20 241 2421 73 411
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||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 7.5500 a.u.
|
||||
unit-cell volume = 107.5922 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 300.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 7.550000 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 Pt read from file PtrelPBE.RRKJ3.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
l(1) = 2
|
||||
l(2) = 2
|
||||
l(3) = 2
|
||||
l(4) = 2
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
|
||||
G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18)
|
||||
NL pseudopotentials 0.12 Mb ( 302, 26)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.07 Mb ( 9409)
|
||||
G-vector shells 0.00 Mb ( 147)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.66 Mb ( 604, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 18)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99986, renormalised to 10.00000
|
||||
Starting wfc are 12 atomic + 6 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.00 secs
|
||||
|
||||
per-process dynamical memory: 13.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 5.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.69E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 2.84 secs
|
||||
|
||||
total energy = -90.21405549 Ry
|
||||
Harris-Foulkes estimate = -90.17026830 Ry
|
||||
estimated scf accuracy < 0.00190041 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.90E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.29 secs
|
||||
|
||||
total energy = -90.21436292 Ry
|
||||
Harris-Foulkes estimate = -90.21450694 Ry
|
||||
estimated scf accuracy < 0.00031567 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.16E-06, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 3.75 secs
|
||||
|
||||
total energy = -90.21443726 Ry
|
||||
Harris-Foulkes estimate = -90.21443766 Ry
|
||||
estimated scf accuracy < 0.00002736 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.74E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.18 secs
|
||||
|
||||
total energy = -90.21444000 Ry
|
||||
Harris-Foulkes estimate = -90.21443999 Ry
|
||||
estimated scf accuracy < 0.00000007 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.52E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 4.68 secs
|
||||
|
||||
total energy = -90.21444011 Ry
|
||||
Harris-Foulkes estimate = -90.21444012 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.74E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.10 secs
|
||||
|
||||
total energy = -90.21444011 Ry
|
||||
Harris-Foulkes estimate = -90.21444012 Ry
|
||||
estimated scf accuracy < 1.7E-09 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.72E-11, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.56 secs
|
||||
|
||||
total energy = -90.21444011 Ry
|
||||
Harris-Foulkes estimate = -90.21444011 Ry
|
||||
estimated scf accuracy < 5.0E-12 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.00E-14, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.01 secs
|
||||
|
||||
total energy = -90.21444011 Ry
|
||||
Harris-Foulkes estimate = -90.21444011 Ry
|
||||
estimated scf accuracy < 1.6E-12 Ry
|
||||
|
||||
iteration # 9 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-14, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.45 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev):
|
||||
|
||||
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
|
||||
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
|
||||
38.2229 38.2229
|
||||
|
||||
k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev):
|
||||
|
||||
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
|
||||
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
|
||||
32.4551 32.4551
|
||||
|
||||
the Fermi energy is 16.9441 ev
|
||||
|
||||
! total energy = -90.21444011 Ry
|
||||
Harris-Foulkes estimate = -90.21444011 Ry
|
||||
estimated scf accuracy < 1.0E-14 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 16.16438151 Ry
|
||||
hartree contribution = 4.16682751 Ry
|
||||
xc contribution = -49.81526556 Ry
|
||||
ewald contribution = -60.72664999 Ry
|
||||
smearing contrib. (-TS) = -0.00373359 Ry
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
Writing output data file Pt_pbe.save
|
||||
|
||||
PWSCF : 6.96s CPU time, 7.11s wall time
|
||||
|
||||
init_run : 1.94s CPU
|
||||
electrons : 4.45s CPU
|
||||
forces : 0.46s CPU
|
||||
|
||||
|
||||
electrons : 4.45s CPU
|
||||
c_bands : 1.45s CPU ( 10 calls, 0.145 s avg)
|
||||
sum_band : 1.39s CPU ( 10 calls, 0.139 s avg)
|
||||
v_of_rho : 0.37s CPU ( 10 calls, 0.037 s avg)
|
||||
v_h : 0.02s CPU ( 10 calls, 0.002 s avg)
|
||||
v_xc : 0.39s CPU ( 11 calls, 0.035 s avg)
|
||||
newd : 1.12s CPU ( 10 calls, 0.112 s avg)
|
||||
mix_rho : 0.02s CPU ( 10 calls, 0.002 s avg)
|
||||
|
||||
c_bands : 1.45s CPU ( 10 calls, 0.145 s avg)
|
||||
init_us_2 : 0.01s CPU ( 44 calls, 0.000 s avg)
|
||||
cegterg : 1.39s CPU ( 20 calls, 0.069 s avg)
|
||||
|
||||
sum_band : 1.39s CPU ( 10 calls, 0.139 s avg)
|
||||
becsum : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
addusdens : 0.99s CPU ( 10 calls, 0.099 s avg)
|
||||
|
||||
wfcrot : 0.05s CPU ( 2 calls, 0.025 s avg)
|
||||
cegterg : 1.39s CPU ( 20 calls, 0.069 s avg)
|
||||
h_psi : 1.18s CPU ( 68 calls, 0.017 s avg)
|
||||
g_psi : 0.02s CPU ( 46 calls, 0.001 s avg)
|
||||
overlap : 0.04s CPU ( 46 calls, 0.001 s avg)
|
||||
diaghg : 0.08s CPU ( 64 calls, 0.001 s avg)
|
||||
update : 0.03s CPU ( 46 calls, 0.001 s avg)
|
||||
last : 0.01s CPU ( 20 calls, 0.001 s avg)
|
||||
|
||||
h_psi : 1.18s CPU ( 68 calls, 0.017 s avg)
|
||||
init : 0.02s CPU ( 68 calls, 0.000 s avg)
|
||||
firstfft : 0.54s CPU ( 931 calls, 0.001 s avg)
|
||||
secondfft : 0.52s CPU ( 931 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.03s CPU ( 68 calls, 0.000 s avg)
|
||||
s_psi : 0.03s CPU ( 68 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.03s CPU ( 90 calls, 0.000 s avg)
|
||||
cft3 : 0.40s CPU ( 276 calls, 0.001 s avg)
|
||||
cft3s : 1.14s CPU ( 4524 calls, 0.000 s avg)
|
||||
interpolate : 0.16s CPU ( 80 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
Loading…
Reference in New Issue