mirror of https://gitlab.com/QEF/q-e.git
475 lines
19 KiB
Plaintext
475 lines
19 KiB
Plaintext
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Program POST-PROC v.4.1CVS starts ...
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Today is 26Feb2009 at 17: 7:30
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Check: negative/imaginary core charge= -0.000002 0.000000
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===== INPUT FILE containing the left lead =====
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GEOMETRY:
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lattice parameter (a_0) = 4.5700 a.u.
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the volume = 134.9578 (a.u.)^3
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the cross section = 20.8849 (a.u.)^2
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l of the unit cell = 1.4140 (a_0)
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number of atoms/cell = 2
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number of atomic types = 1
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 1.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 1.4140 )
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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)=( 0.0000 0.0000 1.4140 )
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2 Ni tau( 2)=( 0.5000 0.5000 0.7070 )
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nr1s = 15
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nr2s = 15
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nr3s = 24
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nrx1s = 15
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nrx2s = 15
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nrx3s = 24
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nr1 = 24
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nr2 = 24
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nr3 = 36
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nrx1 = 24
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nrx2 = 24
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nrx3 = 36
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_______________________________
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Radii of nonlocal spheres:
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type ibeta ang. mom. radius (a_0 units)
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Ni 1 0 0.6067
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Ni 2 0 0.6067
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Ni 3 1 0.6067
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Ni 4 1 0.6067
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Ni 5 2 0.6067
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Ni 6 2 0.6067
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----- General information -----
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----- Complex band structure calculation -----
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LSDA calculations, spin index = 2
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nrx = 15
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nry = 15
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nz1 = 3
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energy0 = 1.0E+00
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denergy = -2.0E-01
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nenergy = 30
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ecut2d = 2.5E+01
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ewind = 3.0E+00
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epsproj = 1.0E-04
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number of k_|| points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
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----- Information about left lead -----
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nocros = 18
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noins = 18
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norb = 54
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norbf = 54
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nrz = 24
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iorb type ibeta ang. mom. m position (a_0)
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1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000)
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3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000)
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4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000)
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5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000)
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6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000)
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7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000)
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8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000)
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9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
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10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
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11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
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12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
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13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
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14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000)
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15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000)
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16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000)
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17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000)
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18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000)
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19 1 1 0 1 taunew( 19)=( 0.5000 0.5000 0.7070)
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20 1 2 0 1 taunew( 20)=( 0.5000 0.5000 0.7070)
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21 1 3 1 1 taunew( 21)=( 0.5000 0.5000 0.7070)
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22 1 3 1 2 taunew( 22)=( 0.5000 0.5000 0.7070)
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23 1 3 1 3 taunew( 23)=( 0.5000 0.5000 0.7070)
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24 1 4 1 1 taunew( 24)=( 0.5000 0.5000 0.7070)
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25 1 4 1 2 taunew( 25)=( 0.5000 0.5000 0.7070)
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26 1 4 1 3 taunew( 26)=( 0.5000 0.5000 0.7070)
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27 1 5 2 1 taunew( 27)=( 0.5000 0.5000 0.7070)
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28 1 5 2 2 taunew( 28)=( 0.5000 0.5000 0.7070)
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29 1 5 2 3 taunew( 29)=( 0.5000 0.5000 0.7070)
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30 1 5 2 4 taunew( 30)=( 0.5000 0.5000 0.7070)
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31 1 5 2 5 taunew( 31)=( 0.5000 0.5000 0.7070)
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32 1 6 2 1 taunew( 32)=( 0.5000 0.5000 0.7070)
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33 1 6 2 2 taunew( 33)=( 0.5000 0.5000 0.7070)
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34 1 6 2 3 taunew( 34)=( 0.5000 0.5000 0.7070)
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35 1 6 2 4 taunew( 35)=( 0.5000 0.5000 0.7070)
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36 1 6 2 5 taunew( 36)=( 0.5000 0.5000 0.7070)
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37 1 1 0 1 taunew( 37)=( 0.0000 0.0000 1.4140)
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38 1 2 0 1 taunew( 38)=( 0.0000 0.0000 1.4140)
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39 1 3 1 1 taunew( 39)=( 0.0000 0.0000 1.4140)
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40 1 3 1 2 taunew( 40)=( 0.0000 0.0000 1.4140)
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41 1 3 1 3 taunew( 41)=( 0.0000 0.0000 1.4140)
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42 1 4 1 1 taunew( 42)=( 0.0000 0.0000 1.4140)
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43 1 4 1 2 taunew( 43)=( 0.0000 0.0000 1.4140)
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44 1 4 1 3 taunew( 44)=( 0.0000 0.0000 1.4140)
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45 1 5 2 1 taunew( 45)=( 0.0000 0.0000 1.4140)
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46 1 5 2 2 taunew( 46)=( 0.0000 0.0000 1.4140)
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47 1 5 2 3 taunew( 47)=( 0.0000 0.0000 1.4140)
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48 1 5 2 4 taunew( 48)=( 0.0000 0.0000 1.4140)
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49 1 5 2 5 taunew( 49)=( 0.0000 0.0000 1.4140)
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50 1 6 2 1 taunew( 50)=( 0.0000 0.0000 1.4140)
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51 1 6 2 2 taunew( 51)=( 0.0000 0.0000 1.4140)
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52 1 6 2 3 taunew( 52)=( 0.0000 0.0000 1.4140)
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53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140)
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54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000
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2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000
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3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000
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4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000
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5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000
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6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000
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7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000
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8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000
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9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000
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10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000
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11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000
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12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000
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13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000
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14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111
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15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111
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16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111
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17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111
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18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111
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19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111
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20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111
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21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111
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22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111
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23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111
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24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111
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k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
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ngper, shell number = 45 9
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ngper, n2d = 45 34
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1758931 0.0000000 1.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1758931 0.0000000 1.0000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1903496 0.0000000 0.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1903496 0.0000000 0.8000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2048849 0.0000000 0.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2048849 0.0000000 0.6000000
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0511158 0.0000000 0.4000000
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-0.0511158 0.0000000 0.4000000
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-0.2196327 0.0000000 0.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.0511158 0.0000000 0.4000000
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0.0511158 0.0000000 0.4000000
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0.2196327 0.0000000 0.4000000
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1686686 0.0000000 0.2000000
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-0.1686686 0.0000000 0.2000000
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-0.2347370 0.0000000 0.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1686686 0.0000000 0.2000000
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0.1686686 0.0000000 0.2000000
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0.2347370 0.0000000 0.2000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2388525 0.0000000 0.0000000
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-0.2388525 0.0000000 0.0000000
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-0.2503674 0.0000000 0.0000000
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-0.2860453 0.0000000 0.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2388525 0.0000000 0.0000000
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0.2388525 0.0000000 0.0000000
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0.2503674 0.0000000 0.0000000
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0.2860453 0.0000000 0.0000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2667416 0.0000000 -0.2000000
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-0.2981377 0.0000000 -0.2000000
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-0.2981377 0.0000000 -0.2000000
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-0.4501801 0.0000000 -0.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2667416 0.0000000 -0.2000000
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0.2981377 0.0000000 -0.2000000
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0.2981377 0.0000000 -0.2000000
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0.4501801 0.0000000 -0.2000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2841604 0.0000000 -0.4000000
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-0.3529412 0.0000000 -0.4000000
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-0.3529412 0.0000000 -0.4000000
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0.3969499 0.0000000 -0.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2841604 0.0000000 -0.4000000
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0.3529412 0.0000000 -0.4000000
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0.3529412 0.0000000 -0.4000000
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-0.3969499 0.0000000 -0.4000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2042996 0.0000000 -0.6000000
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-0.3030771 0.0000000 -0.6000000
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-0.4060994 0.0000000 -0.6000000
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-0.4060994 0.0000000 -0.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2042996 0.0000000 -0.6000000
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0.3030771 0.0000000 -0.6000000
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0.4060994 0.0000000 -0.6000000
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0.4060994 0.0000000 -0.6000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1626876 0.0000000 -0.8000000
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-0.3242436 0.0000000 -0.8000000
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-0.4594399 0.0000000 -0.8000000
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-0.4594399 0.0000000 -0.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1626876 0.0000000 -0.8000000
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0.3242436 0.0000000 -0.8000000
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0.4594399 0.0000000 -0.8000000
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0.4594399 0.0000000 -0.8000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2630352 0.0000000 -1.0000000
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-0.3490934 0.0000000 -1.0000000
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0.4855126 0.0000000 -1.0000000
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0.4855126 0.0000000 -1.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2630352 0.0000000 -1.0000000
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0.3490934 0.0000000 -1.0000000
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-0.4855126 0.0000000 -1.0000000
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-0.4855126 0.0000000 -1.0000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3471796 0.0000000 -1.2000000
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-0.3810826 0.0000000 -1.2000000
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0.4268150 0.0000000 -1.2000000
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0.4268150 0.0000000 -1.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3471796 0.0000000 -1.2000000
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0.3810826 0.0000000 -1.2000000
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-0.4268150 0.0000000 -1.2000000
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-0.4268150 0.0000000 -1.2000000
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3619115 0.0000000 -1.4000000
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0.3619115 0.0000000 -1.4000000
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-0.4356520 0.0000000 -1.4000000
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-0.4437524 0.0000000 -1.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3619115 0.0000000 -1.4000000
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-0.3619115 0.0000000 -1.4000000
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0.4356520 0.0000000 -1.4000000
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0.4437524 0.0000000 -1.4000000
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Nchannels of the left tip = 2
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2857157 0.0000000 -1.6000000
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0.2857157 0.0000000 -1.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2857157 0.0000000 -1.6000000
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-0.2857157 0.0000000 -1.6000000
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Nchannels of the left tip = 2
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1837230 0.0000000 -1.8000000
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0.1837230 0.0000000 -1.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1837230 0.0000000 -1.8000000
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-0.1837230 0.0000000 -1.8000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1428707 0.0000000 -2.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1428707 0.0000000 -2.0000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2398660 0.0000000 -2.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2398660 0.0000000 -2.2000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3130270 0.0000000 -2.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3130270 0.0000000 -2.4000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3774019 0.0000000 -2.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3774019 0.0000000 -2.6000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.4379434 0.0000000 -2.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.4379434 0.0000000 -2.8000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.4973939 0.0000000 -3.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.4973939 0.0000000 -3.0000000
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.4420931 0.0000000 -3.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.4420931 0.0000000 -3.2000000
|
|
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3780878 0.0000000 -3.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3780878 0.0000000 -3.4000000
|
|
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3068620 0.0000000 -3.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3068620 0.0000000 -3.6000000
|
|
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2200080 0.0000000 -3.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2200080 0.0000000 -3.8000000
|
|
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0718578 0.0000000 -4.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0718578 0.0000000 -4.0000000
|
|
|
|
Nchannels of the left tip = 0
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
|
|
Nchannels of the left tip = 0
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
|
|
Nchannels of the left tip = 0
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2223473 0.0000000 -4.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2223474 0.0000000 -4.8000000
|
|
|
|
|
|
PWCOND : 29.97s CPU time, 30.15s wall time
|
|
|
|
init : 2.00s CPU
|
|
poten : 0.00s CPU
|
|
local : 0.11s CPU
|
|
|
|
scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg)
|
|
|
|
compbs : 4.08s CPU ( 30 calls, 0.136 s avg)
|
|
compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg)
|
|
|