mirror of https://gitlab.com/QEF/q-e.git
249 lines
14 KiB
Plaintext
249 lines
14 KiB
Plaintext
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Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:36
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading data from directory:
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/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/ptt.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 553 261 89 13517 4501 855
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Check: negative/imaginary core charge= -0.000004 0.000000
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===== INPUT FILE containing the left lead =====
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GEOMETRY:
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lattice parameter (alat) = 5.2300 a.u.
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the volume = 202.3093 (a.u.)^3
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the cross section = 27.3529 (a.u.)^2
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l of the unit cell = 1.4142 (alat)
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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 alat)
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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 1.4142 )
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Cartesian axes
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site n. atom positions (alat units)
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1 Pt tau( 1)=( 0.0000 0.0000 1.4142 )
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2 Pt tau( 2)=( 0.5000 0.5000 0.7071 )
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nr1s = 20
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nr2s = 20
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nr3s = 25
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nr1sx = 20
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nr2sx = 20
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nr3sx = 25
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nr1 = 27
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nr2 = 27
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nr3 = 40
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nr1x = 27
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nr2x = 27
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nr3x = 40
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_______________________________
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Radii of nonlocal spheres:
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type ibeta ang. mom. radius (alat units)
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Pt 1 2 0.6547
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Pt 2 2 0.6547
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Pt 3 2 0.6547
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Pt 4 2 0.6547
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Pt 5 1 0.6547
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Pt 6 1 0.6547
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----- General information -----
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----- Complex band structure calculation -----
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Non magnetic calculation with spin-orbit
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nrx = 20
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nry = 20
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nz1 = 11
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energy0 = 0.0E+00
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denergy = -2.0E-01
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nenergy = 1
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ecut2d = 3.0E+01
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ewind = 4.0E+00
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epsproj = 1.0E-07
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number of k_|| points= 1
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cryst. coord.
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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 = 26
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noins = 26
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norb = 78
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norbf = 78
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nrz = 25
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iorb type ibeta ang. mom. m position (alat)
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1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000)
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3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000)
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4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000)
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5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000)
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6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000)
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7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000)
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8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000)
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9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000)
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10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000)
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11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000)
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12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000)
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13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000)
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14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000)
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15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000)
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16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000)
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17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000)
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18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000)
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19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000)
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20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000)
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21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000)
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22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000)
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23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000)
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24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000)
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25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000)
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26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000)
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27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071)
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28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071)
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29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071)
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30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071)
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31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071)
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32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071)
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33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071)
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34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071)
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35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071)
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36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071)
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37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071)
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38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071)
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39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071)
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40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071)
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41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071)
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42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071)
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43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071)
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44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071)
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45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071)
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46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071)
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47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071)
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48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071)
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49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071)
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50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071)
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51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071)
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52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071)
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53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142)
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54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142)
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55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142)
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56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142)
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57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142)
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58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142)
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59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142)
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60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142)
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61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142)
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62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142)
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63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142)
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64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142)
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65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142)
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66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142)
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67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142)
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68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142)
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69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142)
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70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142)
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71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142)
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72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142)
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73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142)
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74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142)
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75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142)
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76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142)
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77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142)
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78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0566 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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2 0.0566 0.1131 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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3 0.1131 0.1697 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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4 0.1697 0.2263 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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5 0.2263 0.2828 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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6 0.2828 0.3394 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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7 0.3394 0.3960 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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8 0.3960 0.4525 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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9 0.4525 0.5091 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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10 0.5091 0.5657 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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11 0.5657 0.6222 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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12 0.6222 0.6788 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
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13 0.6788 0.7354 0.0566 000000000000000000000000001111111111111111111111111100000000000000000000000000
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14 0.7354 0.7920 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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15 0.7920 0.8485 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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16 0.8485 0.9051 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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17 0.9051 0.9617 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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18 0.9617 1.0182 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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19 1.0182 1.0748 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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20 1.0748 1.1314 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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21 1.1314 1.1879 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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22 1.1879 1.2445 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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23 1.2445 1.3011 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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24 1.3011 1.3576 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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25 1.3576 1.4142 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
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ngper, shell number = 69 13
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ngper, ngper*npol, n2d = 69 138 128
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--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
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--- ie = 1 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0641663 0.0000000 0.0000000
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-0.0641663 0.0000000 0.0000000
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-0.1970131 0.0000000 0.0000000
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-0.1970131 0.0000000 0.0000000
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-0.3210247 0.0000000 0.0000000
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-0.3210247 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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0.0641663 0.0000000 0.0000000
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0.0641663 0.0000000 0.0000000
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0.1970131 0.0000000 0.0000000
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0.1970131 0.0000000 0.0000000
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0.3210247 0.0000000 0.0000000
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0.3210247 0.0000000 0.0000000
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PWCOND : 7.82s CPU 7.89s WALL
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init : 0.71s CPU 0.75s WALL ( 1 calls)
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poten : 0.00s CPU 0.00s WALL ( 1 calls)
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local : 0.21s CPU 0.22s WALL ( 1 calls)
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scatter_forw : 6.44s CPU 6.45s WALL ( 1 calls)
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compbs : 0.46s CPU 0.46s WALL ( 1 calls)
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compbs_2 : 0.37s CPU 0.38s WALL ( 1 calls)
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