mirror of https://gitlab.com/QEF/q-e.git
1237 lines
43 KiB
Plaintext
1237 lines
43 KiB
Plaintext
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Program PWSCF v.4.0.3 starts ...
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Today is 16Dec2011 at 13:33:48
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Parallel version (MPI)
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Number of processors in use: 16
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K-points division: npool = 16
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Iterative solution of the eigenvalue problem
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Too few procs for parallel algorithm
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we need at least 4 procs per pool
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a serial algorithm will be used
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Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
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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 30 559 8801 30 559 8801 199 1759
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bravais-lattice index = 2
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lattice parameter (a_0) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-10
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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 PZ NOGX NOGC (1100)
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celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file C.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 216 gaussian broad. (Ry)= 0.0200 ngauss = 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
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k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
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k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593
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k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593
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k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593
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k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
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k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593
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k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593
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k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593
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k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593
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k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
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k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593
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k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
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k( 16) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0092593
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k( 17) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0092593
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k( 18) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0092593
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k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593
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k( 20) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593
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k( 21) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593
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k( 22) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0092593
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k( 23) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0092593
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k( 24) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0092593
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k( 25) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593
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k( 26) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593
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k( 27) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0092593
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k( 28) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0092593
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k( 29) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0092593
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k( 30) = ( -0.1666667 1.5000000 -0.1666667), wk = 0.0092593
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k( 31) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593
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k( 32) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0092593
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k( 33) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0092593
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k( 34) = ( 0.3333333 1.3333333 0.3333333), wk = 0.0092593
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k( 35) = ( 0.1666667 1.5000000 0.1666667), wk = 0.0092593
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k( 36) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0092593
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k( 37) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593
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k( 38) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593
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k( 39) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593
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k( 40) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0092593
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k( 41) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0092593
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k( 42) = ( -1.0000000 0.6666667 -0.6666667), wk = 0.0092593
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k( 43) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
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k( 44) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 45) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593
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k( 46) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0092593
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k( 47) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0092593
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k( 48) = ( -0.8333333 0.8333333 -0.5000000), wk = 0.0092593
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k( 49) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593
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k( 50) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593
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k( 51) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593
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k( 52) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0092593
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k( 53) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0092593
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k( 54) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0092593
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k( 55) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593
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k( 56) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593
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k( 57) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593
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k( 58) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0092593
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k( 59) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0092593
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k( 60) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0092593
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k( 61) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593
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k( 62) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593
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k( 63) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593
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k( 64) = ( 0.0000000 1.0000000 0.3333333), wk = 0.0092593
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k( 65) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0092593
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k( 66) = ( -0.3333333 1.3333333 0.0000000), wk = 0.0092593
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k( 67) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0092593
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k( 68) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593
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k( 69) = ( 0.3333333 1.0000000 0.6666667), wk = 0.0092593
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k( 70) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0092593
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k( 71) = ( 0.0000000 1.3333333 0.3333333), wk = 0.0092593
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k( 72) = ( -0.1666667 1.5000000 0.1666667), wk = 0.0092593
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k( 73) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593
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k( 74) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593
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k( 75) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593
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k( 76) = ( -0.8333333 0.1666667 -0.1666667), wk = 0.0092593
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k( 77) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0092593
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k( 78) = ( -1.1666667 0.5000000 -0.5000000), wk = 0.0092593
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k( 79) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0092593
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k( 80) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593
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k( 81) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593
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k( 82) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0092593
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k( 83) = ( -0.8333333 0.5000000 -0.1666667), wk = 0.0092593
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k( 84) = ( -1.0000000 0.6666667 -0.3333333), wk = 0.0092593
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k( 85) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593
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k( 86) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0092593
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k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593
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k( 88) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0092593
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k( 89) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0092593
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k( 90) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0092593
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k( 91) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593
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k( 92) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593
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k( 93) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0092593
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k( 94) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0092593
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k( 95) = ( -0.5000000 0.8333333 0.1666667), wk = 0.0092593
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k( 96) = ( -0.6666667 1.0000000 0.0000000), wk = 0.0092593
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k( 97) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0092593
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k( 98) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593
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k( 99) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593
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k( 100) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0092593
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k( 101) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0092593
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k( 102) = ( -0.5000000 1.1666667 0.1666667), wk = 0.0092593
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k( 103) = ( 0.5000000 0.5000000 1.1666667), wk = 0.0092593
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k( 104) = ( 0.3333333 0.6666667 1.0000000), wk = 0.0092593
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k( 105) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593
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k( 106) = ( 0.0000000 1.0000000 0.6666667), wk = 0.0092593
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k( 107) = ( -0.1666667 1.1666667 0.5000000), wk = 0.0092593
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k( 108) = ( -0.3333333 1.3333333 0.3333333), wk = 0.0092593
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k( 109) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0092593
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k( 110) = ( -0.6666667 -0.3333333 0.3333333), wk = 0.0092593
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k( 111) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0092593
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k( 112) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 113) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0092593
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k( 114) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0092593
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k( 115) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0092593
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k( 116) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0092593
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k( 117) = ( -0.6666667 0.0000000 0.3333333), wk = 0.0092593
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k( 118) = ( -0.8333333 0.1666667 0.1666667), wk = 0.0092593
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k( 119) = ( -1.0000000 0.3333333 0.0000000), wk = 0.0092593
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k( 120) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0092593
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k( 121) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0092593
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k( 122) = ( -0.3333333 0.0000000 0.6666667), wk = 0.0092593
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k( 123) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0092593
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k( 124) = ( -0.6666667 0.3333333 0.3333333), wk = 0.0092593
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k( 125) = ( -0.8333333 0.5000000 0.1666667), wk = 0.0092593
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k( 126) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0092593
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k( 127) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0092593
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k( 128) = ( -0.1666667 0.1666667 0.8333333), wk = 0.0092593
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k( 129) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0092593
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k( 130) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0092593
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k( 131) = ( -0.6666667 0.6666667 0.3333333), wk = 0.0092593
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k( 132) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0092593
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k( 133) = ( 0.1666667 0.1666667 1.1666667), wk = 0.0092593
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k( 134) = ( 0.0000000 0.3333333 1.0000000), wk = 0.0092593
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k( 135) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0092593
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k( 136) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0092593
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k( 137) = ( -0.5000000 0.8333333 0.5000000), wk = 0.0092593
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k( 138) = ( -0.6666667 1.0000000 0.3333333), wk = 0.0092593
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k( 139) = ( 0.3333333 0.3333333 1.3333333), wk = 0.0092593
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k( 140) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0092593
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k( 141) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0092593
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k( 142) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0092593
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k( 143) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0092593
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k( 144) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0092593
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k( 145) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0092593
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k( 146) = ( -0.8333333 -0.5000000 0.5000000), wk = 0.0092593
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k( 147) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0092593
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k( 148) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0092593
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k( 149) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0092593
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k( 150) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0092593
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k( 151) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0092593
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k( 152) = ( -0.6666667 -0.3333333 0.6666667), wk = 0.0092593
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k( 153) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0092593
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k( 154) = ( -1.0000000 0.0000000 0.3333333), wk = 0.0092593
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k( 155) = ( -1.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 156) = ( -1.3333333 0.3333333 0.0000000), wk = 0.0092593
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k( 157) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0092593
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k( 158) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.0092593
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k( 159) = ( -0.6666667 0.0000000 0.6666667), wk = 0.0092593
|
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k( 160) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0092593
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k( 161) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0092593
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k( 162) = ( -1.1666667 0.5000000 0.1666667), wk = 0.0092593
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k( 163) = ( -0.1666667 -0.1666667 1.1666667), wk = 0.0092593
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k( 164) = ( -0.3333333 0.0000000 1.0000000), wk = 0.0092593
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k( 165) = ( -0.5000000 0.1666667 0.8333333), wk = 0.0092593
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k( 166) = ( -0.6666667 0.3333333 0.6666667), wk = 0.0092593
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k( 167) = ( -0.8333333 0.5000000 0.5000000), wk = 0.0092593
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k( 168) = ( -1.0000000 0.6666667 0.3333333), wk = 0.0092593
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k( 169) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0092593
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k( 170) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0092593
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k( 171) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0092593
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k( 172) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0092593
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k( 173) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0092593
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k( 174) = ( -0.8333333 0.8333333 0.5000000), wk = 0.0092593
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k( 175) = ( 0.1666667 0.1666667 1.5000000), wk = 0.0092593
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k( 176) = ( 0.0000000 0.3333333 1.3333333), wk = 0.0092593
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k( 177) = ( -0.1666667 0.5000000 1.1666667), wk = 0.0092593
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k( 178) = ( -0.3333333 0.6666667 1.0000000), wk = 0.0092593
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k( 179) = ( -0.5000000 0.8333333 0.8333333), wk = 0.0092593
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k( 180) = ( -0.6666667 1.0000000 0.6666667), wk = 0.0092593
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k( 181) = ( -0.8333333 -0.8333333 0.8333333), wk = 0.0092593
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k( 182) = ( -1.0000000 -0.6666667 0.6666667), wk = 0.0092593
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k( 183) = ( -1.1666667 -0.5000000 0.5000000), wk = 0.0092593
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k( 184) = ( -1.3333333 -0.3333333 0.3333333), wk = 0.0092593
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k( 185) = ( -1.5000000 -0.1666667 0.1666667), wk = 0.0092593
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k( 186) = ( -1.6666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 187) = ( -0.6666667 -0.6666667 1.0000000), wk = 0.0092593
|
|
k( 188) = ( -0.8333333 -0.5000000 0.8333333), wk = 0.0092593
|
|
k( 189) = ( -1.0000000 -0.3333333 0.6666667), wk = 0.0092593
|
|
k( 190) = ( -1.1666667 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 191) = ( -1.3333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 192) = ( -1.5000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 193) = ( -0.5000000 -0.5000000 1.1666667), wk = 0.0092593
|
|
k( 194) = ( -0.6666667 -0.3333333 1.0000000), wk = 0.0092593
|
|
k( 195) = ( -0.8333333 -0.1666667 0.8333333), wk = 0.0092593
|
|
k( 196) = ( -1.0000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 197) = ( -1.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 198) = ( -1.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 199) = ( -0.3333333 -0.3333333 1.3333333), wk = 0.0092593
|
|
k( 200) = ( -0.5000000 -0.1666667 1.1666667), wk = 0.0092593
|
|
k( 201) = ( -0.6666667 0.0000000 1.0000000), wk = 0.0092593
|
|
k( 202) = ( -0.8333333 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 203) = ( -1.0000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 204) = ( -1.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 205) = ( -0.1666667 -0.1666667 1.5000000), wk = 0.0092593
|
|
k( 206) = ( -0.3333333 0.0000000 1.3333333), wk = 0.0092593
|
|
k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593
|
|
k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593
|
|
k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593
|
|
|
|
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
|
|
NL pseudopotentials 0.14 Mb ( 1113, 8)
|
|
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
|
Each G-vector array 0.07 Mb ( 8801)
|
|
G-vector shells 0.00 Mb ( 140)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
|
|
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
|
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
|
|
|
The potential is recalculated from file :
|
|
./sic.save/charge-density.dat
|
|
|
|
Starting wfc are 13 atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.20 secs
|
|
|
|
per-process dynamical memory: 30.4 Mb
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 12.8
|
|
|
|
total cpu time spent up to now is 3.28 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-6.0550 9.2415 9.2415 9.2415
|
|
|
|
k =-0.1667 0.1667-0.1667 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k =-0.3333 0.3333-0.3333 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.5000 0.5000-0.5000 band energies (ev):
|
|
|
|
-2.4303 0.7006 8.1802 8.1802
|
|
|
|
k =-0.6667 0.6667-0.6667 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.8333 0.8333-0.8333 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k = 0.1667 0.1667 0.1667 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k = 0.0000 0.3333 0.0000 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.1667 0.5000-0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.6667-0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000 0.8333-0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 1.0000-0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k = 0.3333 0.3333 0.3333 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k = 0.1667 0.5000 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.0000 0.6667 0.0000 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-0.1667 0.8333-0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 1.0000-0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.5000 1.1667-0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.5000 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.4303 0.7006 8.1802 8.1802
|
|
|
|
k = 0.3333 0.6667 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.1667 0.8333 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.0000 1.0000 0.0000 band energies (ev):
|
|
|
|
-0.9564 1.4637 6.0404 6.0404
|
|
|
|
k =-0.1667 1.1667-0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 1.3333-0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.6667 0.6667 0.6667 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k = 0.5000 0.8333 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.3333 1.0000 0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k = 0.1667 1.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.0000 1.3333 0.0000 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-0.1667 1.5000-0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.8333 0.8333 0.8333 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k = 0.6667 1.0000 0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k = 0.5000 1.1667 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.3333 1.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.1667 1.5000 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.0000 1.6667 0.0000 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.1667-0.1667 0.1667 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k =-0.3333 0.0000 0.0000 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.5000 0.1667-0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.6667 0.3333-0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333 0.5000-0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-1.0000 0.6667-0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k = 0.0000 0.0000 0.3333 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.1667 0.1667 0.1667 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k =-0.3333 0.3333 0.0000 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.5000 0.5000-0.1667 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.6667-0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333 0.8333-0.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.1667 0.1667 0.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.0000 0.3333 0.3333 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.1667 0.5000 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.6667 0.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.5000 0.8333-0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 1.0000-0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.3333 0.3333 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.1667 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.0000 0.6667 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.1667 0.8333 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 1.0000 0.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.5000 1.1667-0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.5000 0.5000 0.8333 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.3333 0.6667 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.1667 0.8333 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.0000 1.0000 0.3333 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.1667 1.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 1.3333 0.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.6667 0.6667 1.0000 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k = 0.5000 0.8333 0.8333 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.3333 1.0000 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.1667 1.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.0000 1.3333 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.1667 1.5000 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333-0.3333 0.3333 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.5000-0.1667 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.6667 0.0000 0.0000 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-0.8333 0.1667-0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.0000 0.3333-0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-1.1667 0.5000-0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.1667-0.1667 0.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.0000 0.3333 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.5000 0.1667 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.6667 0.3333 0.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.8333 0.5000-0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.0000 0.6667-0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.0000 0.0000 0.6667 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-0.1667 0.1667 0.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.3333 0.3333 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.5000 0.5000 0.1667 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.6667 0.0000 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.8333 0.8333-0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.1667 0.1667 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.0000 0.3333 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.1667 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.3333 0.6667 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000 0.8333 0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 1.0000 0.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k = 0.3333 0.3333 1.0000 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k = 0.1667 0.5000 0.8333 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.0000 0.6667 0.6667 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.1667 0.8333 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.3333 1.0000 0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.5000 1.1667 0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.5000 0.5000 1.1667 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k = 0.3333 0.6667 1.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.1667 0.8333 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.0000 1.0000 0.6667 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.1667 1.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.3333 1.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000-0.5000 0.5000 band energies (ev):
|
|
|
|
-2.4303 0.7006 8.1802 8.1802
|
|
|
|
k =-0.6667-0.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333-0.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-0.9564 1.4637 6.0404 6.0404
|
|
|
|
k =-1.1667 0.1667-0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.3333 0.3333-0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.3333-0.3333 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000-0.1667 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.0000 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.8333 0.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.0000 0.3333 0.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-1.1667 0.5000-0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.1667-0.1667 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 0.0000 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.5000 0.1667 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333 0.5000 0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.0000 0.6667 0.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k = 0.0000 0.0000 1.0000 band energies (ev):
|
|
|
|
-0.9564 1.4637 6.0404 6.0404
|
|
|
|
k =-0.1667 0.1667 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 0.3333 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.4303 0.7006 8.1802 8.1802
|
|
|
|
k =-0.6667 0.6667 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333 0.8333 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.1667 0.1667 1.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k = 0.0000 0.3333 1.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.1667 0.5000 0.8333 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.3333 0.6667 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000 0.8333 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 1.0000 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.3333 0.3333 1.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k = 0.1667 0.5000 1.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k = 0.0000 0.6667 1.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.1667 0.8333 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 1.0000 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.5000 1.1667 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667-0.6667 0.6667 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.8333-0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-1.0000-0.3333 0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-1.1667-0.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.3333 0.0000 0.0000 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-1.5000 0.1667-0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.5000-0.5000 0.8333 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667-0.3333 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333-0.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.0000 0.0000 0.3333 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-1.1667 0.1667 0.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.3333 0.3333 0.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.3333-0.3333 1.0000 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.5000-0.1667 0.8333 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 0.0000 0.6667 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.8333 0.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.0000 0.3333 0.3333 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-1.1667 0.5000 0.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.1667-0.1667 1.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 0.0000 1.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.5000 0.1667 0.8333 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 0.3333 0.6667 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.8333 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-1.0000 0.6667 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k = 0.0000 0.0000 1.3333 band energies (ev):
|
|
|
|
-3.2638 4.2652 6.6219 6.6219
|
|
|
|
k =-0.1667 0.1667 1.1667 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-0.3333 0.3333 1.0000 band energies (ev):
|
|
|
|
-1.3503 2.2335 3.5880 7.0568
|
|
|
|
k =-0.5000 0.5000 0.8333 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.6667 0.6667 band energies (ev):
|
|
|
|
-3.9749 3.1036 8.3903 8.3903
|
|
|
|
k =-0.8333 0.8333 0.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.1667 0.1667 1.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k = 0.0000 0.3333 1.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.1667 0.5000 1.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.3333 0.6667 1.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.5000 0.8333 0.8333 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.6667 1.0000 0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.8333-0.8333 0.8333 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
k =-1.0000-0.6667 0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-1.1667-0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-1.3333-0.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-1.5000-0.1667 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-1.6667 0.0000 0.0000 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.6667-0.6667 1.0000 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.8333-0.5000 0.8333 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-1.0000-0.3333 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-1.1667-0.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.3333 0.0000 0.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-1.5000 0.1667 0.1667 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.5000-0.5000 1.1667 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667-0.3333 1.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.8333-0.1667 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.0000 0.0000 0.6667 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-1.1667 0.1667 0.5000 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-1.3333 0.3333 0.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.3333-0.3333 1.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000-0.1667 1.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 0.0000 1.0000 band energies (ev):
|
|
|
|
-0.7742 1.9756 4.7173 4.8381
|
|
|
|
k =-0.8333 0.1667 0.8333 band energies (ev):
|
|
|
|
-1.6760 2.4464 4.8819 6.4512
|
|
|
|
k =-1.0000 0.3333 0.6667 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-1.1667 0.5000 0.5000 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.1667-0.1667 1.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.0000 1.3333 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.5000 0.1667 1.1667 band energies (ev):
|
|
|
|
-1.3303 1.8790 4.5314 6.1056
|
|
|
|
k =-0.6667 0.3333 1.0000 band energies (ev):
|
|
|
|
-2.6774 3.3529 5.1283 6.8123
|
|
|
|
k =-0.8333 0.5000 0.8333 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-1.0000 0.6667 0.6667 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k = 0.0000 0.0000 1.6667 band energies (ev):
|
|
|
|
-5.3333 7.5032 8.1283 8.1283
|
|
|
|
k =-0.1667 0.1667 1.5000 band energies (ev):
|
|
|
|
-4.1178 4.5174 7.4500 7.4906
|
|
|
|
k =-0.3333 0.3333 1.3333 band energies (ev):
|
|
|
|
-2.2973 1.4837 6.4768 7.4798
|
|
|
|
k =-0.5000 0.5000 1.1667 band energies (ev):
|
|
|
|
-2.8890 2.3447 6.0448 8.0807
|
|
|
|
k =-0.6667 0.6667 1.0000 band energies (ev):
|
|
|
|
-4.6339 5.3929 6.7977 8.8580
|
|
|
|
k =-0.8333 0.8333 0.8333 band energies (ev):
|
|
|
|
-5.5140 6.9043 8.9084 8.9084
|
|
|
|
the Fermi energy is 9.3698 ev
|
|
|
|
Writing output data file sic.save
|
|
|
|
PWSCF : 3.68s CPU time, 11.05s wall time
|
|
|
|
init_run : 0.11s CPU
|
|
electrons : 3.08s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU
|
|
potinit : 0.01s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 3.07s CPU
|
|
v_of_rho : 0.00s CPU
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU ( 14 calls, 0.000 s avg)
|
|
cegterg : 1.22s CPU ( 14 calls, 0.087 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.37s CPU ( 206 calls, 0.007 s avg)
|
|
g_psi : 0.03s CPU ( 178 calls, 0.000 s avg)
|
|
cdiaghg : 0.02s CPU ( 192 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.01s CPU ( 206 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU ( 206 calls, 0.000 s avg)
|
|
cft3s : 1.27s CPU ( 1793 calls, 0.001 s avg)
|
|
davcio : 0.00s CPU ( 14 calls, 0.000 s avg)
|
|
|
|
Parallel routines
|