mirror of https://gitlab.com/QEF/q-e.git
399 lines
17 KiB
Plaintext
399 lines
17 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 18: 6:47
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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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bravais-lattice index = 1
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lattice parameter (a_0) = 7.3699 a.u.
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unit-cell volume = 400.2993 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 44.00
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number of Kohn-Sham states= 22
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 7.369900 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Pb read from file Pb.pz-d-van.UPF
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Pseudo is Ultrasoft, Zval = 14.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 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 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 2 for Ti read from file Ti.pz-sp-van_ak.UPF
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Pseudo is Ultrasoft, Zval = 12.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 851 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 5 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 3 for O read from file O.pz-van_ak.UPF
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 points, 4 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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Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
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atomic species valence mass pseudopotential
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Pb 14.00 207.20000 Pb( 1.00)
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Ti 12.00 47.86700 Ti( 1.00)
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O 6.00 15.99940 O ( 1.00)
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No symmetry!
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
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2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
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number of k points= 21
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
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k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
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k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
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k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
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k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
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k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
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k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
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k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
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k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
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k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
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k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
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k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
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k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
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k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
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k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
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k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
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k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
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k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
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k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
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k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
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k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
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G cutoff = 275.1652 ( 19213 G-vectors) FFT grid: ( 36, 36, 36)
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G cutoff = 137.5826 ( 6763 G-vectors) smooth grid: ( 24, 24, 24)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.29 Mb ( 858, 22)
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NL pseudopotentials 0.79 Mb ( 858, 60)
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Each V/rho on FFT grid 0.71 Mb ( 46656)
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Each G-vector array 0.15 Mb ( 19213)
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G-vector shells 0.00 Mb ( 232)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.15 Mb ( 858, 88)
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Each subspace H/S matrix 0.12 Mb ( 88, 88)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 22)
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The potential is recalculated from file :
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/home/giannozz/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 31 atomic wfcs
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total cpu time spent up to now is 1.59 secs
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per-process dynamical memory: 16.9 Mb
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 2.27E-09, avg # of iterations = 11.1
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total cpu time spent up to now is 5.97 secs
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End of band structure calculation
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k = 0.1250 0.1250-0.5000 band energies (ev):
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-44.7226 -21.3936 -21.3246 -21.3244 -6.0230 -5.3239 -5.2824 -4.5231
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-4.4466 -4.4229 -4.3716 -4.2156 3.4845 6.4355 7.1941 7.8023
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8.1900 8.4157 9.2178 9.7626 9.9641 10.7789
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k = 0.1250 0.1250-0.3333 band energies (ev):
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-44.7231 -21.3742 -21.3254 -21.3252 -6.1656 -5.3765 -5.3453 -4.5033
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-4.4516 -4.4348 -4.3262 -4.2130 3.6767 6.8882 7.1848 7.6288
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8.3552 8.6425 9.2342 9.7828 9.9197 10.4491
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k = 0.1250 0.1250-0.1667 band energies (ev):
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-44.7237 -21.3349 -21.3271 -21.3268 -6.4456 -5.4688 -5.4589 -4.4615
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-4.4554 -4.4399 -4.2512 -4.2306 4.1654 7.1245 7.1464 7.8863
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8.8384 8.8716 9.6749 9.7542 9.8311 9.9155
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k = 0.1250 0.1250 0.0000 band energies (ev):
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-44.7242 -21.3280 -21.3275 -21.3150 -6.5816 -5.5126 -5.5101 -4.4515
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-4.4399 -4.4386 -4.2482 -4.2198 4.4697 7.1199 7.2287 7.6291
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9.0991 9.3181 9.5744 9.7486 9.9895 10.0397
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k = 0.1250 0.1250 0.1667 band energies (ev):
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-44.7237 -21.3349 -21.3271 -21.3268 -6.4456 -5.4688 -5.4589 -4.4615
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-4.4554 -4.4399 -4.2512 -4.2306 4.1654 7.1245 7.1464 7.8863
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8.8384 8.8716 9.6749 9.7542 9.8311 9.9155
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k = 0.1250 0.1250 0.3333 band energies (ev):
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-44.7231 -21.3742 -21.3254 -21.3252 -6.1656 -5.3765 -5.3453 -4.5033
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-4.4516 -4.4348 -4.3262 -4.2130 3.6767 6.8882 7.1848 7.6288
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8.3552 8.6425 9.2342 9.7828 9.9197 10.4491
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k = 0.1250 0.1250 0.5000 band energies (ev):
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-44.7226 -21.3936 -21.3246 -21.3244 -6.0230 -5.3239 -5.2824 -4.5231
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-4.4466 -4.4229 -4.3716 -4.2156 3.4845 6.4355 7.1941 7.8023
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8.1900 8.4157 9.2178 9.7626 9.9641 10.7789
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k = 0.1250 0.3750-0.5000 band energies (ev):
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-44.7214 -21.3907 -21.3795 -21.3222 -5.9137 -5.1854 -5.1369 -4.4848
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-4.4249 -4.3619 -4.2953 -4.0776 3.1831 6.4290 6.7444 6.9469
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7.2772 8.5643 9.0799 9.3992 9.4882 10.6742
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k = 0.1250 0.3750-0.3333 band energies (ev):
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-44.7220 -21.3805 -21.3714 -21.3230 -5.9320 -5.2783 -5.2004 -4.4891
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-4.4502 -4.3807 -4.2669 -4.1429 3.3089 6.6968 6.8504 7.0189
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7.4885 8.4654 9.2293 9.4088 9.9086 10.4577
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k = 0.1250 0.3750-0.1667 band energies (ev):
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-44.7228 -21.3825 -21.3325 -21.3246 -6.0631 -5.3568 -5.3051 -4.5070
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-4.4519 -4.4204 -4.3106 -4.2182 3.5465 6.7122 7.0864 7.5584
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8.1977 8.6207 9.0555 9.8601 9.9070 10.4994
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k = 0.1250 0.3750 0.0000 band energies (ev):
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-44.7232 -21.3835 -21.3255 -21.3128 -6.1690 -5.3577 -5.3319 -4.5058
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-4.4733 -4.4365 -4.3845 -4.2088 3.6501 6.7092 7.5548 7.6590
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8.2489 8.5529 9.5517 9.6722 9.9334 10.7193
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k = 0.1250 0.3750 0.1667 band energies (ev):
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-44.7228 -21.3825 -21.3325 -21.3246 -6.0631 -5.3568 -5.3051 -4.5070
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-4.4519 -4.4204 -4.3106 -4.2182 3.5465 6.7122 7.0864 7.5584
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8.1977 8.6207 9.0555 9.8601 9.9070 10.4994
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k = 0.1250 0.3750 0.3333 band energies (ev):
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-44.7220 -21.3805 -21.3714 -21.3230 -5.9320 -5.2783 -5.2004 -4.4891
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-4.4502 -4.3807 -4.2669 -4.1429 3.3089 6.6968 6.8504 7.0189
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7.4885 8.4654 9.2293 9.4088 9.9086 10.4577
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k = 0.1250 0.3750 0.5000 band energies (ev):
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-44.7214 -21.3907 -21.3795 -21.3222 -5.9137 -5.1854 -5.1369 -4.4848
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-4.4249 -4.3619 -4.2953 -4.0776 3.1831 6.4290 6.7444 6.9469
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7.2772 8.5643 9.0799 9.3992 9.4882 10.6742
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k = 0.3750 0.3750-0.5000 band energies (ev):
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-44.7207 -21.3881 -21.3771 -21.3770 -5.5386 -5.4385 -5.3678 -4.4048
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-4.3866 -3.9881 -3.9779 -3.9338 4.0099 5.6282 5.7663 6.3395
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6.8158 6.9301 7.1743 10.5313 10.5973 10.6744
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k = 0.3750 0.3750-0.3333 band energies (ev):
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-44.7208 -21.3781 -21.3778 -21.3689 -5.5932 -5.3984 -5.3768 -4.4166
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-4.4099 -4.1098 -4.0271 -4.0093 3.7630 5.8904 5.9447 6.6091
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6.9416 7.1039 7.9947 10.4189 10.4259 10.5576
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k = 0.3750 0.3750-0.1667 band energies (ev):
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-44.7217 -21.3799 -21.3795 -21.3301 -5.8586 -5.2803 -5.2218 -4.4751
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-4.4311 -4.3171 -4.2328 -4.1026 3.3310 6.6338 6.6426 6.7538
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7.1446 8.2668 9.2423 9.6079 9.7447 10.5470
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k = 0.3750 0.3750 0.0000 band energies (ev):
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-44.7219 -21.3808 -21.3804 -21.3105 -6.0001 -5.1851 -5.1122 -4.4850
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-4.4741 -4.4645 -4.3339 -4.1380 3.1497 6.6704 6.7868 7.9424
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8.0777 8.0955 8.4969 9.2633 10.0725 10.5492
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k = 0.3750 0.3750 0.1667 band energies (ev):
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-44.7217 -21.3799 -21.3795 -21.3301 -5.8586 -5.2803 -5.2218 -4.4751
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-4.4311 -4.3171 -4.2328 -4.1026 3.3310 6.6338 6.6426 6.7538
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7.1446 8.2668 9.2423 9.6079 9.7447 10.5470
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k = 0.3750 0.3750 0.3333 band energies (ev):
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-44.7208 -21.3781 -21.3778 -21.3689 -5.5932 -5.3984 -5.3768 -4.4166
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-4.4099 -4.1098 -4.0271 -4.0093 3.7630 5.8904 5.9447 6.6091
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6.9416 7.1039 7.9947 10.4189 10.4259 10.5576
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k = 0.3750 0.3750 0.5000 band energies (ev):
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-44.7207 -21.3881 -21.3771 -21.3770 -5.5386 -5.4385 -5.3678 -4.4048
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-4.3866 -3.9881 -3.9779 -3.9338 4.0099 5.6282 5.7663 6.3395
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6.8158 6.9301 7.1743 10.5313 10.5973 10.6744
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==================================================
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POLARIZATION CALCULATION
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!!! NOT THOROUGHLY TESTED !!!
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--------------------------------------------------
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K-POINTS STRINGS USED IN CALCULATIONS
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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G-vector along string (2 pi/a): 0.00000 0.00000 1.00000
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Modulus of the vector (1/bohr): 0.85255
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Number of k-points per string: 7
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Number of different strings : 3
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IONIC POLARIZATION
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~~~~~~~~~~~~~~~~~~
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Note: (mod 1) means that the phases (angles ranging from
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-pi to pi) have been mapped to the interval [-1/2,+1/2) by
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dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
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============================================================================
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Ion Species Charge Position Phase
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----------------------------------------------------------------------------
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1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2)
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2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2)
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3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2)
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4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2)
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5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2)
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----------------------------------------------------------------------------
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IONIC PHASE: 0.14000 (mod 2)
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============================================================================
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ELECTRONIC POLARIZATION
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~~~~~~~~~~~~~~~~~~~~~~~
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Note: (mod 1) means that the phases (angles ranging from
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-pi to pi) have been mapped to the interval [-1/2,+1/2) by
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dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
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============================================================================
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Spin String Weight First k-point in string Phase
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----------------------------------------------------------------------------
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up 1 0.250000 0.1250 0.1250 -0.5000 -0.05390 (mod 1)
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up 2 0.500000 0.1250 0.3750 -0.5000 -0.04823 (mod 1)
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up 3 0.250000 0.3750 0.3750 -0.5000 -0.05010 (mod 1)
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----------------------------------------------------------------------------
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down 1 0.250000 0.1250 0.1250 -0.5000 -0.05390 (mod 1)
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down 2 0.500000 0.1250 0.3750 -0.5000 -0.04823 (mod 1)
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down 3 0.250000 0.3750 0.3750 -0.5000 -0.05010 (mod 1)
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----------------------------------------------------------------------------
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Average phase (up): -0.05011 (mod 1)
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Average phase (down): -0.05011 (mod 1)
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ELECTRONIC PHASE: -0.10023 (mod 2)
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============================================================================
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SUMMARY OF PHASES
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~~~~~~~~~~~~~~~~~
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Ionic Phase: 0.14000 (mod 2)
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Electronic Phase: -0.10023 (mod 2)
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TOTAL PHASE: 0.03977 (mod 2)
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VALUES OF POLARIZATION
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~~~~~~~~~~~~~~~~~~~~~~
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The calculation of phases done along the direction of vector 3
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of the reciprocal lattice gives the following contribution to
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the polarization vector (in different units, and being Omega
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the volume of the unit cell):
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P = 0.2931213 (mod 14.7398000) (e/Omega).bohr
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P = 0.0007323 (mod 0.0368220) e/bohr^2
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P = 0.0418643 (mod 2.1051744) C/m^2
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The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
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==================================================
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Writing output data file pwscf.save
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PWSCF : 6.82s CPU time, 6.89s wall time
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init_run : 1.52s CPU
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electrons : 5.13s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.01s CPU
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Called by electrons:
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c_bands : 4.38s CPU
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v_of_rho : 0.01s CPU
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newd : 0.14s CPU
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Called by c_bands:
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init_us_2 : 0.04s CPU ( 57 calls, 0.001 s avg)
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cegterg : 3.83s CPU ( 21 calls, 0.182 s avg)
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Called by *egterg:
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h_psi : 2.45s CPU ( 275 calls, 0.009 s avg)
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s_psi : 0.24s CPU ( 275 calls, 0.001 s avg)
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g_psi : 0.12s CPU ( 233 calls, 0.001 s avg)
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cdiaghg : 0.52s CPU ( 254 calls, 0.002 s avg)
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Called by h_psi:
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add_vuspsi : 0.22s CPU ( 275 calls, 0.001 s avg)
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General routines
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calbec : 0.27s CPU ( 311 calls, 0.001 s avg)
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cft3 : 0.01s CPU ( 5 calls, 0.001 s avg)
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cft3s : 1.77s CPU ( 8885 calls, 0.000 s avg)
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interpolate : 0.00s CPU
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davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
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