[Pw_forum] complex band calculation
Alexander
smogunov at sissa.it
Mon Mar 3 09:21:48 CET 2008
Dear Sagar Ambavale
>On Monday 03 March 2008 05:24, ambavale sagar wrote:
> hi,
> i m trying to get complex band of al lead described in PRB 70,045417(
> A.Smogunov, A.. D Corso & E. Tosatti). but i can not get complete output.
> i.e. computer runs for long time for calculation at particular point and
> then the process is killed. i tried various inputs but program stops at the
> same point.
On my PC (with espresso-3.2.3) it seems to work
and I attach here the output file with few calculated points.
May be the problem is in the insufficient memory...
I have also changed ewind (1.0) and epsproj (1.d-5).
Before (on my opinion) epsproj was too small (1.d-9).
which did not allow to get advantage from decreasing
the 2D plane wave basis set.
Usually it should be from 1.d-5 to 1.d-7.
So my input for pwcond is:
&inputcond
outdir = '/home/smogunov/tmp/'
prefixl = 'al_lead'
band_file = 'bands_al_lead91'
ikind = 0
energy0 = 8.d0
denergy = -0.4d0
ewind = 1.0
epsproj = 1.d-5
delgep = 1.d-10
cutplot = 3.d0
/
1
0.0 0.0 1.0
40
Hope this helps,
regards,
Alexander
-------------- next part --------------
Program POST-PROC v.3.2.3 starts ...
Today is 3Mar2008 at 8:52:47
nbndx = 18 nbnd = 18 natomwfc = 81 npwx = 8284
nelec = 27.00 nkb = 36 ngl = 876
===== INPUT FILE containing the left lead =====
GEOMETRY:
lattice parameter (a_0) = 25.0000 a.u.
the volume = 3906.2500 (a.u.)^3
the cross section = 625.0000 (a.u.)^2
l of the unit cell = 0.2500 (a_0)
number of atoms/cell = 9
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 0.2500 )
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1)=( 0.1250 0.0000 0.2500 )
2 Al tau( 2)=( 0.0000 0.1250 0.2500 )
3 Al tau( 3)=( 0.2500 0.1250 0.2500 )
4 Al tau( 4)=( 0.1250 0.2500 0.2500 )
5 Al tau( 5)=( 0.0000 0.0000 0.1250 )
6 Al tau( 6)=( 0.2500 0.0000 0.1250 )
7 Al tau( 7)=( 0.1250 0.1250 0.1250 )
8 Al tau( 8)=( 0.0000 0.2500 0.1250 )
9 Al tau( 9)=( 0.2500 0.2500 0.1250 )
nr1s = 80
nr2s = 80
nr3s = 20
nrx1s = 80
nrx2s = 80
nrx3s = 20
nr1 = 80
nr2 = 80
nr3 = 20
nrx1 = 80
nrx2 = 80
nrx3 = 20
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (a_0 units)
Al 1 0 0.1085
Al 2 1 0.1229
----- General information -----
----- Complex band structure calculation -----
nrx = 80
nry = 80
nz1 = 11
energy0 = 8.0E+00
denergy = -4.0E-01
nenergy = 40
ecut2d = 2.5E+01
ewind = 1.0E+00
epsproj = 1.0E-05
number of k_|| points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
----- Information about left lead -----
nocros = 16
noins = 20
norb = 52
norbf = 52
nrz = 21
iorb type ibeta ang. mom. m position (a_0)
1 1 1 0 1 taunew( 1)=( 0.1250 0.0000 0.0000)
2 1 2 1 1 taunew( 2)=( 0.1250 0.0000 0.0000)
3 1 2 1 2 taunew( 3)=( 0.1250 0.0000 0.0000)
4 1 2 1 3 taunew( 4)=( 0.1250 0.0000 0.0000)
5 1 1 0 1 taunew( 5)=( 0.0000 0.1250 0.0000)
6 1 2 1 1 taunew( 6)=( 0.0000 0.1250 0.0000)
7 1 2 1 2 taunew( 7)=( 0.0000 0.1250 0.0000)
8 1 2 1 3 taunew( 8)=( 0.0000 0.1250 0.0000)
9 1 1 0 1 taunew( 9)=( 0.2500 0.1250 0.0000)
10 1 2 1 1 taunew( 10)=( 0.2500 0.1250 0.0000)
11 1 2 1 2 taunew( 11)=( 0.2500 0.1250 0.0000)
12 1 2 1 3 taunew( 12)=( 0.2500 0.1250 0.0000)
13 1 1 0 1 taunew( 13)=( 0.1250 0.2500 0.0000)
14 1 2 1 1 taunew( 14)=( 0.1250 0.2500 0.0000)
15 1 2 1 2 taunew( 15)=( 0.1250 0.2500 0.0000)
16 1 2 1 3 taunew( 16)=( 0.1250 0.2500 0.0000)
17 1 1 0 1 taunew( 17)=( 0.0000 0.0000 0.1250)
18 1 2 1 1 taunew( 18)=( 0.0000 0.0000 0.1250)
19 1 2 1 2 taunew( 19)=( 0.0000 0.0000 0.1250)
20 1 2 1 3 taunew( 20)=( 0.0000 0.0000 0.1250)
21 1 1 0 1 taunew( 21)=( 0.2500 0.0000 0.1250)
22 1 2 1 1 taunew( 22)=( 0.2500 0.0000 0.1250)
23 1 2 1 2 taunew( 23)=( 0.2500 0.0000 0.1250)
24 1 2 1 3 taunew( 24)=( 0.2500 0.0000 0.1250)
25 1 1 0 1 taunew( 25)=( 0.1250 0.1250 0.1250)
26 1 2 1 1 taunew( 26)=( 0.1250 0.1250 0.1250)
27 1 2 1 2 taunew( 27)=( 0.1250 0.1250 0.1250)
28 1 2 1 3 taunew( 28)=( 0.1250 0.1250 0.1250)
29 1 1 0 1 taunew( 29)=( 0.0000 0.2500 0.1250)
30 1 2 1 1 taunew( 30)=( 0.0000 0.2500 0.1250)
31 1 2 1 2 taunew( 31)=( 0.0000 0.2500 0.1250)
32 1 2 1 3 taunew( 32)=( 0.0000 0.2500 0.1250)
33 1 1 0 1 taunew( 33)=( 0.2500 0.2500 0.1250)
34 1 2 1 1 taunew( 34)=( 0.2500 0.2500 0.1250)
35 1 2 1 2 taunew( 35)=( 0.2500 0.2500 0.1250)
36 1 2 1 3 taunew( 36)=( 0.2500 0.2500 0.1250)
37 1 1 0 1 taunew( 37)=( 0.1250 0.0000 0.2500)
38 1 2 1 1 taunew( 38)=( 0.1250 0.0000 0.2500)
39 1 2 1 2 taunew( 39)=( 0.1250 0.0000 0.2500)
40 1 2 1 3 taunew( 40)=( 0.1250 0.0000 0.2500)
41 1 1 0 1 taunew( 41)=( 0.0000 0.1250 0.2500)
42 1 2 1 1 taunew( 42)=( 0.0000 0.1250 0.2500)
43 1 2 1 2 taunew( 43)=( 0.0000 0.1250 0.2500)
44 1 2 1 3 taunew( 44)=( 0.0000 0.1250 0.2500)
45 1 1 0 1 taunew( 45)=( 0.2500 0.1250 0.2500)
46 1 2 1 1 taunew( 46)=( 0.2500 0.1250 0.2500)
47 1 2 1 2 taunew( 47)=( 0.2500 0.1250 0.2500)
48 1 2 1 3 taunew( 48)=( 0.2500 0.1250 0.2500)
49 1 1 0 1 taunew( 49)=( 0.1250 0.2500 0.2500)
50 1 2 1 1 taunew( 50)=( 0.1250 0.2500 0.2500)
51 1 2 1 2 taunew( 51)=( 0.1250 0.2500 0.2500)
52 1 2 1 3 taunew( 52)=( 0.1250 0.2500 0.2500)
k slab z(k) z(k+1) crossing(iorb=1,norb)
1 0.0000 0.0119 0.0119 1111111111111111011101110111011101110000000000000000
2 0.0119 0.0238 0.0119 1111111111111111111111111111111111110000000000000000
3 0.0238 0.0357 0.0119 1111111111111111111111111111111111110000000000000000
4 0.0357 0.0476 0.0119 1111111111111111111111111111111111110000000000000000
5 0.0476 0.0595 0.0119 1111111111111111111111111111111111110000000000000000
6 0.0595 0.0714 0.0119 1111111111111111111111111111111111110000000000000000
7 0.0714 0.0833 0.0119 1111111111111111111111111111111111110000000000000000
8 0.0833 0.0952 0.0119 1111111111111111111111111111111111110000000000000000
9 0.0952 0.1071 0.0119 1111111111111111111111111111111111110000000000000000
10 0.1071 0.1190 0.0119 1111111111111111111111111111111111110000000000000000
11 0.1190 0.1310 0.0119 0111011101110111111111111111111111110111011101110111
12 0.1310 0.1429 0.0119 0000000000000000111111111111111111111111111111111111
13 0.1429 0.1548 0.0119 0000000000000000111111111111111111111111111111111111
14 0.1548 0.1667 0.0119 0000000000000000111111111111111111111111111111111111
15 0.1667 0.1786 0.0119 0000000000000000111111111111111111111111111111111111
16 0.1786 0.1905 0.0119 0000000000000000111111111111111111111111111111111111
17 0.1905 0.2024 0.0119 0000000000000000111111111111111111111111111111111111
18 0.2024 0.2143 0.0119 0000000000000000111111111111111111111111111111111111
19 0.2143 0.2262 0.0119 0000000000000000111111111111111111111111111111111111
20 0.2262 0.2381 0.0119 0000000000000000111111111111111111111111111111111111
21 0.2381 0.2500 0.0119 0000000000000000011101110111011101111111111111111111
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
ngper, shell number = 1237 144
ngper, n2d = 1237 277
Nchannels of the left tip = 15
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0740739 0.0000000 8.0000000
-0.0740739 0.0000000 8.0000000
0.0857068 0.0000000 8.0000000
0.1905814 0.0000000 8.0000000
0.1905814 0.0000000 8.0000000
0.1933709 0.0000000 8.0000000
0.1996758 0.0000000 8.0000000
-0.2069693 0.0000000 8.0000000
-0.2545504 0.0000000 8.0000000
0.2871697 0.0000000 8.0000000
-0.2952530 0.0000000 8.0000000
0.3305617 0.0000000 8.0000000
0.3567931 0.0000000 8.0000000
0.3567931 0.0000000 8.0000000
0.4423963 0.0000000 8.0000000
Nchannels of the left tip = 18
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0547389 0.0000000 7.6000000
0.0860040 0.0000000 7.6000000
-0.0971985 0.0000000 7.6000000
-0.0971985 0.0000000 7.6000000
-0.1123909 0.0000000 7.6000000
-0.1123909 0.0000000 7.6000000
0.1127979 0.0000000 7.6000000
0.1479987 0.0000000 7.6000000
0.1479987 0.0000000 7.6000000
-0.2314488 0.0000000 7.6000000
0.2332905 0.0000000 7.6000000
-0.2729550 0.0000000 7.6000000
0.3124237 0.0000000 7.6000000
0.3124237 0.0000000 7.6000000
0.4073338 0.0000000 7.6000000
0.4179450 0.0000000 7.6000000
0.4568903 0.0000000 7.6000000
0.4568903 0.0000000 7.6000000
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