[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
chengyu yang
chengyu.young at gmail.com
Thu Jul 28 23:03:52 CEST 2011
Dear All,
I am trying to calculate the complex bands and the transmission of
a (5,5) defectless carbon nanotube using PWCOND.x, however, the calculation
process is very slow and I can see it kind of stopped at the point: ngper,
shell number = 2809 299.
My input files are like this:
##################################################################################
scf input file:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
prefix = '55' ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 21.764541128,celldm(3)=0.213765379
nat = 20,
ntyp = 1,
ecutwfc = 75 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
C 12.01100 C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C 3.409595 0.000000 -1.231179
C 3.113484 1.389805 -1.231179
C 2.758420 2.004110 -0.000000
C 1.701954 2.954436 -0.000000
C 1.053623 3.242718 -1.231179
C -0.359664 3.390572 -1.231179
C -1.053623 3.242718 -0.000000
C -2.283903 2.531625 -0.000000
C -2.758420 2.004110 -1.231179
C -3.335768 0.705684 -1.231179
C -3.409595 0.000000 -0.000000
C -3.113484 -1.389805 -0.000000
C -2.758420 -2.004110 -1.231179
C -1.701954 -2.954436 -1.231179
C -1.053623 -3.242718 0.000000
C 0.359664 -3.390572 0.000000
C 1.053623 -3.242718 -1.231179
C 2.283903 -2.531625 -1.231179
C 2.758420 -2.004110 0.000000
C 3.335768 -0.705684 0.000000
K_POINTS automatic
1 1 5 0 0 0
###############################################################################
pwcond.in file:
&inputcond
prefixl='55'
band_file ='bands.cnt55'
ikind=0
energy0=4.d0
denergy=-0.1d0
ewind=3.d0
epsproj=1.d-4
delgep = 1.d-9
cutplot = 3.d0
/
1
0.0 0.0 1.0
5
###########################################################
and the output file:
GEOMETRY:
lattice parameter (a_0) = 21.7645 a.u.
the volume = 2203.8697 (a.u.)^3
the cross section = 473.6953 (a.u.)^2
l of the unit cell = 0.2138 (a_0)
number of atoms/cell = 20
number of atomic types = 1
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.2138 )
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1)=( 0.2960 0.0000 0.1069 )
2 C tau( 2)=( 0.2703 0.1207 0.1069 )
3 C tau( 3)=( 0.2395 0.1740 0.2138 )
4 C tau( 4)=( 0.1478 0.2565 0.2138 )
5 C tau( 5)=( 0.0915 0.2816 0.1069 )
6 C tau( 6)=( -0.0312 0.2944 0.1069 )
7 C tau( 7)=( -0.0915 0.2816 0.2138 )
8 C tau( 8)=( -0.1983 0.2198 0.2138 )
9 C tau( 9)=( -0.2395 0.1740 0.1069 )
10 C tau( 10)=( -0.2896 0.0613 0.1069 )
11 C tau( 11)=( -0.2960 0.0000 0.2138 )
12 C tau( 12)=( -0.2703 -0.1207 0.2138 )
13 C tau( 13)=( -0.2395 -0.1740 0.1069 )
14 C tau( 14)=( -0.1478 -0.2565 0.1069 )
15 C tau( 15)=( -0.0915 -0.2816 0.2138 )
16 C tau( 16)=( 0.0312 -0.2944 0.2138 )
17 C tau( 17)=( 0.0915 -0.2816 0.1069 )
18 C tau( 18)=( 0.1983 -0.2198 0.1069 )
19 C tau( 19)=( 0.2395 -0.1740 0.2138 )
20 C tau( 20)=( 0.2896 -0.0613 0.2138 )
nr1s = 120
nr2s = 120
nr3s = 27
nrx1s = 120
nrx2s = 120
nrx3s = 27
nr1 = 120
nr2 = 120
nr3 = 27
nrx1 = 120
nrx2 = 120
nrx3 = 27
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (a_0 units)
C 1 0 0.0593
----- General information -----
----- Complex band structure calculation -----
nrx = 120
nry = 120
nz1 = 11
energy0 = 4.0E+00
denergy = -1.0E-01
nenergy = 5
ecut2d = 7.5E+01
ewind = 3.0E+00
epsproj = 1.0E-04
number of k_|| points= 1
cryst. coord.
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
----- Information about left lead -----
nocros = 10
noins = 10
norb = 30
norbf = 30
nrz = 27
iorb type ibeta ang. mom. m position (a_0)
1 1 1 0 1 taunew( 1)=( 0.2395
0.1740 0.0000)
2 1 1 0 1 taunew( 2)=( 0.1478
0.2565 0.0000)
3 1 1 0 1 taunew( 3)=( -0.0915
0.2816 0.0000)
4 1 1 0 1 taunew( 4)=( -0.1983
0.2198 0.0000)
5 1 1 0 1 taunew( 5)=( -0.2960
0.0000 0.0000)
6 1 1 0 1 taunew( 6)=( -0.2703
-0.1207 0.0000)
7 1 1 0 1 taunew( 7)=( -0.0915
-0.2816 0.0000)
8 1 1 0 1 taunew( 8)=( 0.0312
-0.2944 0.0000)
9 1 1 0 1 taunew( 9)=( 0.2395
-0.1740 0.0000)
10 1 1 0 1 taunew( 10)=( 0.2896
-0.0613 0.0000)
11 1 1 0 1 taunew( 11)=( 0.2960
0.0000 0.1069)
12 1 1 0 1 taunew( 12)=( 0.2703
0.1207 0.1069)
13 1 1 0 1 taunew( 13)=( 0.0915
0.2816 0.1069)
14 1 1 0 1 taunew( 14)=( -0.0312
0.2944 0.1069)
15 1 1 0 1 taunew( 15)=( -0.2395
0.1740 0.1069)
16 1 1 0 1 taunew( 16)=( -0.2896
0.0613 0.1069)
17 1 1 0 1 taunew( 17)=( -0.2395
-0.1740 0.1069)
18 1 1 0 1 taunew( 18)=( -0.1478
-0.2565 0.1069)
19 1 1 0 1 taunew( 19)=( 0.0915
-0.2816 0.1069)
20 1 1 0 1 taunew( 20)=( 0.1983
-0.2198 0.1069)
21 1 1 0 1 taunew( 21)=( 0.2395
0.1740 0.2138)
22 1 1 0 1 taunew( 22)=( 0.1478
0.2565 0.2138)
23 1 1 0 1 taunew( 23)=( -0.0915
0.2816 0.2138)
24 1 1 0 1 taunew( 24)=( -0.1983
0.2198 0.2138)
25 1 1 0 1 taunew( 25)=( -0.2960
0.0000 0.2138)
26 1 1 0 1 taunew( 26)=( -0.2703
-0.1207 0.2138)
27 1 1 0 1 taunew( 27)=( -0.0915
-0.2816 0.2138)
28 1 1 0 1 taunew( 28)=( 0.0312
-0.2944 0.2138)
29 1 1 0 1 taunew( 29)=( 0.2395
-0.1740 0.2138)
30 1 1 0 1 taunew( 30)=( 0.2896
-0.0613 0.2138)
k slab z(k) z(k+1) crossing(iorb=1,norb)
1 0.0000 0.0079 0.0079 111111111100000000000000000000
2 0.0079 0.0158 0.0079 111111111100000000000000000000
3 0.0158 0.0238 0.0079 111111111100000000000000000000
4 0.0238 0.0317 0.0079 111111111100000000000000000000
5 0.0317 0.0396 0.0079 111111111100000000000000000000
6 0.0396 0.0475 0.0079 111111111100000000000000000000
7 0.0475 0.0554 0.0079 111111111111111111110000000000
8 0.0554 0.0633 0.0079 111111111111111111110000000000
9 0.0633 0.0713 0.0079 000000000011111111110000000000
10 0.0713 0.0792 0.0079 000000000011111111110000000000
11 0.0792 0.0871 0.0079 000000000011111111110000000000
12 0.0871 0.0950 0.0079 000000000011111111110000000000
13 0.0950 0.1029 0.0079 000000000011111111110000000000
14 0.1029 0.1108 0.0079 000000000011111111110000000000
15 0.1108 0.1188 0.0079 000000000011111111110000000000
16 0.1188 0.1267 0.0079 000000000011111111110000000000
17 0.1267 0.1346 0.0079 000000000011111111110000000000
18 0.1346 0.1425 0.0079 000000000011111111110000000000
19 0.1425 0.1504 0.0079 000000000011111111110000000000
20 0.1504 0.1583 0.0079 000000000011111111111111111111
21 0.1583 0.1663 0.0079 000000000011111111111111111111
22 0.1663 0.1742 0.0079 000000000000000000001111111111
23 0.1742 0.1821 0.0079 000000000000000000001111111111
24 0.1821 0.1900 0.0079 000000000000000000001111111111
25 0.1900 0.1979 0.0079 000000000000000000001111111111
26 0.1979 0.2058 0.0079 000000000000000000001111111111
27 0.2058 0.2138 0.0079 000000000000000000001111111111
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
ngper, shell number = 2809 299
####################################################################################
the output file stopped there, and I couldn't see the process. Maybe it
takes long time cause I found it took 1 hour to calculate a transmission.
I don't quite understand the parameters setting, I have adjusted the ewind,
epsproj, nzl, according to the postings on this forum. However,
the result seemed not change.
I appreciate everyone who could give me some advice.
Thank you!
Regards.
Chengyu Yang
Material Science and Engineering,
University of Central Florida, USA
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