Sorry every one, my posting may be too long. May anyone have a look at my parameters and point out the problem? <br>It took me almost 2 hours to get a band output file.<br><br>Chengyu Yang<br>MMAE, University of Central Florida,USA<br>
<br><br><div class="gmail_quote">2011/7/28 chengyu yang <span dir="ltr"><<a href="mailto:chengyu.young@gmail.com">chengyu.young@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear All,<br> 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.<br>
My input files are like this:<br><br> ##################################################################################<br>scf input file:<br><br>&CONTROL<br> calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br> prefix = '55' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 21.764541128,celldm(3)=0.213765379<br>
nat = 20,<br> ntyp = 1,<br> ecutwfc = 75 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br>
/<br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF <br><br>ATOMIC_POSITIONS angstrom<br><br> C 3.409595 0.000000 -1.231179<br> C 3.113484 1.389805 -1.231179<br> C 2.758420 2.004110 -0.000000<br>
C 1.701954 2.954436 -0.000000<br> C 1.053623 3.242718 -1.231179<br> C -0.359664 3.390572 -1.231179<br> C -1.053623 3.242718 -0.000000<br> C -2.283903 2.531625 -0.000000<br>
C -2.758420 2.004110 -1.231179<br> C -3.335768 0.705684 -1.231179<br> C -3.409595 0.000000 -0.000000<br> C -3.113484 -1.389805 -0.000000<br> C -2.758420 -2.004110 -1.231179<br>
C -1.701954 -2.954436 -1.231179<br> C -1.053623 -3.242718 0.000000<br> C 0.359664 -3.390572 0.000000<br> C 1.053623 -3.242718 -1.231179<br> C 2.283903 -2.531625 -1.231179<br>
C 2.758420 -2.004110 0.000000<br> C 3.335768 -0.705684 0.000000<br><br><br> <br><br>K_POINTS automatic <br> 1 1 5 0 0 0<br><br><br>###############################################################################<br>
<br><a href="http://pwcond.in" target="_blank">pwcond.in</a> file:<br><br><br>&inputcond<br> prefixl='55'<br> band_file ='bands.cnt55'<br> ikind=0<br> energy0=4.d0<br> denergy=-0.1d0<br>
ewind=3.d0<br>
epsproj=1.d-4<br> delgep = 1.d-9<br> cutplot = 3.d0<br> /<br> 1<br> 0.0 0.0 1.0<br> 5<br><br>###########################################################<br>and the output file:<br><br> GEOMETRY:<br>
<br> lattice parameter (a_0) = 21.7645 a.u.<br> the volume = 2203.8697 (a.u.)^3<br> the cross section = 473.6953 (a.u.)^2<br> l of the unit cell = 0.2138 (a_0)<br>
number of atoms/cell = 20<br> number of atomic types = 1<br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.0000 0.0000 0.0000 ) <br> a(2) = ( 0.0000 1.0000 0.0000 ) <br>
a(3) = ( 0.0000 0.0000 0.2138 ) <br><br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 C tau( 1)=( 0.2960 0.0000 0.1069 )<br> 2 C tau( 2)=( 0.2703 0.1207 0.1069 )<br>
3 C tau( 3)=( 0.2395 0.1740 0.2138 )<br> 4 C tau( 4)=( 0.1478 0.2565 0.2138 )<br> 5 C tau( 5)=( 0.0915 0.2816 0.1069 )<br> 6 C tau( 6)=( -0.0312 0.2944 0.1069 )<br>
7 C tau( 7)=( -0.0915 0.2816 0.2138 )<br> 8 C tau( 8)=( -0.1983 0.2198 0.2138 )<br> 9 C tau( 9)=( -0.2395 0.1740 0.1069 )<br> 10 C tau( 10)=( -0.2896 0.0613 0.1069 )<br>
11 C tau( 11)=( -0.2960 0.0000 0.2138 )<br> 12 C tau( 12)=( -0.2703 -0.1207 0.2138 )<br> 13 C tau( 13)=( -0.2395 -0.1740 0.1069 )<br> 14 C tau( 14)=( -0.1478 -0.2565 0.1069 )<br>
15 C tau( 15)=( -0.0915 -0.2816 0.2138 )<br> 16 C tau( 16)=( 0.0312 -0.2944 0.2138 )<br> 17 C tau( 17)=( 0.0915 -0.2816 0.1069 )<br> 18 C tau( 18)=( 0.1983 -0.2198 0.1069 )<br>
19 C tau( 19)=( 0.2395 -0.1740 0.2138 )<br> 20 C tau( 20)=( 0.2896 -0.0613 0.2138 )<br><br> nr1s = 120<br> nr2s = 120<br>
nr3s = 27<br> nrx1s = 120<br> nrx2s = 120<br> nrx3s = 27<br> nr1 = 120<br>
nr2 = 120<br> nr3 = 27<br> nrx1 = 120<br> nrx2 = 120<br> nrx3 = 27<br>
<br> _______________________________<br> Radii of nonlocal spheres: <br><br> type ibeta ang. mom. radius (a_0 units)<br> C 1 0 0.0593<br>----- General information -----<br>
<br>----- Complex band structure calculation -----<br><br> nrx = 120<br> nry = 120<br> nz1 = 11<br><br><br> energy0 = 4.0E+00<br>
denergy = -1.0E-01<br> nenergy = 5<br> ecut2d = 7.5E+01<br> ewind = 3.0E+00<br> epsproj = 1.0E-04<br>
<br><br> number of k_|| points= 1<br> cryst. coord. <br> k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000<br>----- Information about left lead ----- <br><br> nocros = 10<br>
noins = 10<br> norb = 30<br> norbf = 30<br> nrz = 27<br><br> iorb type ibeta ang. mom. m position (a_0)<br>
1 1 1 0 1 taunew( 1)=( 0.2395 0.1740 0.0000)<br> 2 1 1 0 1 taunew( 2)=( 0.1478 0.2565 0.0000)<br> 3 1 1 0 1 taunew( 3)=( -0.0915 0.2816 0.0000)<br>
4 1 1 0 1 taunew( 4)=( -0.1983 0.2198 0.0000)<br> 5 1 1 0 1 taunew( 5)=( -0.2960 0.0000 0.0000)<br> 6 1 1 0 1 taunew( 6)=( -0.2703 -0.1207 0.0000)<br>
7 1 1 0 1 taunew( 7)=( -0.0915 -0.2816 0.0000)<br> 8 1 1 0 1 taunew( 8)=( 0.0312 -0.2944 0.0000)<br> 9 1 1 0 1 taunew( 9)=( 0.2395 -0.1740 0.0000)<br>
10 1 1 0 1 taunew( 10)=( 0.2896 -0.0613 0.0000)<br> 11 1 1 0 1 taunew( 11)=( 0.2960 0.0000 0.1069)<br> 12 1 1 0 1 taunew( 12)=( 0.2703 0.1207 0.1069)<br>
13 1 1 0 1 taunew( 13)=( 0.0915 0.2816 0.1069)<br> 14 1 1 0 1 taunew( 14)=( -0.0312 0.2944 0.1069)<br> 15 1 1 0 1 taunew( 15)=( -0.2395 0.1740 0.1069)<br>
16 1 1 0 1 taunew( 16)=( -0.2896 0.0613 0.1069)<br> 17 1 1 0 1 taunew( 17)=( -0.2395 -0.1740 0.1069)<br> 18 1 1 0 1 taunew( 18)=( -0.1478 -0.2565 0.1069)<br>
19 1 1 0 1 taunew( 19)=( 0.0915 -0.2816 0.1069)<br> 20 1 1 0 1 taunew( 20)=( 0.1983 -0.2198 0.1069)<br> 21 1 1 0 1 taunew( 21)=( 0.2395 0.1740 0.2138)<br>
22 1 1 0 1 taunew( 22)=( 0.1478 0.2565 0.2138)<br> 23 1 1 0 1 taunew( 23)=( -0.0915 0.2816 0.2138)<br> 24 1 1 0 1 taunew( 24)=( -0.1983 0.2198 0.2138)<br>
25 1 1 0 1 taunew( 25)=( -0.2960 0.0000 0.2138)<br> 26 1 1 0 1 taunew( 26)=( -0.2703 -0.1207 0.2138)<br> 27 1 1 0 1 taunew( 27)=( -0.0915 -0.2816 0.2138)<br>
28 1 1 0 1 taunew( 28)=( 0.0312 -0.2944 0.2138)<br> 29 1 1 0 1 taunew( 29)=( 0.2395 -0.1740 0.2138)<br> 30 1 1 0 1 taunew( 30)=( 0.2896 -0.0613 0.2138)<br>
k slab z(k) z(k+1) crossing(iorb=1,norb)<br> 1 0.0000 0.0079 0.0079 111111111100000000000000000000<br> 2 0.0079 0.0158 0.0079 111111111100000000000000000000<br> 3 0.0158 0.0238 0.0079 111111111100000000000000000000<br>
4 0.0238 0.0317 0.0079 111111111100000000000000000000<br> 5 0.0317 0.0396 0.0079 111111111100000000000000000000<br> 6 0.0396 0.0475 0.0079 111111111100000000000000000000<br> 7 0.0475 0.0554 0.0079 111111111111111111110000000000<br>
8 0.0554 0.0633 0.0079 111111111111111111110000000000<br> 9 0.0633 0.0713 0.0079 000000000011111111110000000000<br> 10 0.0713 0.0792 0.0079 000000000011111111110000000000<br> 11 0.0792 0.0871 0.0079 000000000011111111110000000000<br>
12 0.0871 0.0950 0.0079 000000000011111111110000000000<br> 13 0.0950 0.1029 0.0079 000000000011111111110000000000<br> 14 0.1029 0.1108 0.0079 000000000011111111110000000000<br> 15 0.1108 0.1188 0.0079 000000000011111111110000000000<br>
16 0.1188 0.1267 0.0079 000000000011111111110000000000<br> 17 0.1267 0.1346 0.0079 000000000011111111110000000000<br> 18 0.1346 0.1425 0.0079 000000000011111111110000000000<br> 19 0.1425 0.1504 0.0079 000000000011111111110000000000<br>
20 0.1504 0.1583 0.0079 000000000011111111111111111111<br> 21 0.1583 0.1663 0.0079 000000000011111111111111111111<br> 22 0.1663 0.1742 0.0079 000000000000000000001111111111<br> 23 0.1742 0.1821 0.0079 000000000000000000001111111111<br>
24 0.1821 0.1900 0.0079 000000000000000000001111111111<br> 25 0.1900 0.1979 0.0079 000000000000000000001111111111<br> 26 0.1979 0.2058 0.0079 000000000000000000001111111111<br> 27 0.2058 0.2138 0.0079 000000000000000000001111111111<br>
<br> k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000<br><br> ngper, shell number = 2809 299<br>####################################################################################<br>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.<br>
I don't quite understand the parameters setting, I have adjusted the ewind, epsproj, nzl, according to the postings on this forum. However, <br>the result seemed not change. <br><br>I appreciate everyone who could give me some advice.<br>
Thank you!<br><br>Regards.<br><font color="#888888"><br>Chengyu Yang<br>Material Science and Engineering,<br> University of Central Florida, USA<br><br><br> <br>
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