[Pw_forum] dos of the carbon nanotube

[Shaorui Sun]

 Dear all:
       I want calculate the DOS of the carbon nanotube with (5,5) structure.The pw.x runs well, but the dos.x tuns with problem. The input file for pw as follows:
-----------------------------------------------------
&control
    calculation='nscf',
    restart_mode='from_scratch',
    prefix='Ctube-nscf'
    pseudo_dir = '/home/wien2k/pw/pseudo/',
    outdir='/biology/wien2k/pwwork/Ctube/'
 /
 &system    
    ibrav = 6, celldm(1) =20, celldm(3)=0.2394284, nat=  20, ntyp= 1,
    ecutwfc = 40.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 C  12.011  C.pbe-van_bm.UPF
ATOMIC_POSITIONS angstrom
 C      0.93573860     3.31131699    1.26700000
 C     -1.59377022    -3.04902292    1.26700000
 C     -0.50271511     3.40472623    1.26700000
 C     -2.70329970    -2.12885723    1.26700000
 C      3.08335487     1.52956879    1.26700000
 C      1.19080712    -3.22937432    1.26700000
 C     -2.86131670     1.91410875    1.26700000
 C     -3.39394299     0.57463906    1.26700000
 C      3.44028122     0.13301675    1.26700000
 C      2.40948395    -2.45947050    1.26700000
 C      1.62444876     3.09064884    0.00000000
 C     -0.94149703    -3.36161970    0.00000000
 C     -1.21414299     3.27523422    0.00000000
 C      0.50478527    -3.45564131    0.00000000
 C      2.74004058     2.16534729    0.00000000
 C     -2.43950688     2.50114419    0.00000000
 C     -3.13155315    -1.54596793    0.00000000
 C     -3.49057844    -0.14177127    0.00000000
 C      2.90963923    -1.93713889    0.00000000
 C      3.44517320    -0.59032066    0.00000000
K_POINTS automatic
  8 8 3   1 1 1
-------------------------------------------------------
the input file for dos.x as follows:
--------------------------------------------------
 &inputpp
    outdir='/biology/wien2k/pwwork/Ctube/old/'
    prefix='Ctube-nscf'
    fildos='Ctube-nscf.dos'
    Emin=5.0, Emax=25.0,DeltaE=0.1
 /
--------------------------------------------
the error comes out as follows:
----------------------------------

     Program POST-PROC v.2.0.4  starts ...
     Today is 22Mar2005 at 15:11:53 

     nbndx  =    80  nbnd   =    40  natomwfc =    80  npwx   =    8246
     nelec  =   80.00 nkb   =   160  ngl    =    3643
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from dos : error #         1
     I need a gaussian broadening!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
----------------------------------------------------------------------------

but when I change the input file as follows:
--------------------------------------------------------
 &inputpp
    outdir='/biology/wien2k/pwwork/Ctube/old/'
    prefix='Ctube-nscf'
    fildos='Ctube-nscf.dos'
    Emin=5.0, Emax=25.0,DeltaE=0.1,degauss=0.D0
 /
------------------------------------------------
the error message is as follows:
----------------------------------------------
    Program POST-PROC v.2.0.4  starts ...
     Today is 22Mar2005 at 15:15:22 
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from dos : error #       146
     reading inputpp namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
-----------------------------------------------------------
who could help me to solve the problem?


Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn