[Pw_forum] problem in k-points of hydrogen-graphite system

Rahmat Gunawan s305igun at mail.chem.itb.ac.id
Mon Dec 11 03:37:07 CET 2006


Dear Pw_Forum

Halo Axel, I would like to thanks to You and I am sorry I was forget to
write my input in this forum.

Now, I try post my graphite input in PWscf packege: there are 6 file
input, and I do not know is it true input? and this are the six input:

1. File 1: graphite.scf.in
   &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/s3/s305igun/tmp/' ,
                  pseudo_dir = '/home/s3/s305igun/pseudo/' ,
                      prefix = 'graphite' ,
   /
   &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.64117,
                   celldm(3) = 2.7264,
                         nat = 4,
                        ntyp = 1,
                     ecutwfc = 18.0,
                     ecutrho = 300.0 ,
   /
   &ELECTRONS
    conv_thr =  1.0d-8
    mixing_beta = 0.7
   /
   &IONS
    pot_extrapolation = "second_order",
    wfc_extrapolation = "second_order",
   /
   ATOMIC_SPECIES
    C   12.01100  C.pz-vbc.UPF
   ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000
    C      0.333333333    0.666666666    0.000000000
    C      0.000000000    0.000000000    0.500000000
    C      0.666666666    0.333333333    0.500000000
   K_POINTS { automatic }
     4 4 1  0 0 0

2. File 2: graphite.pp.rho.in
   &inputpp
     prefix  = 'graphite'
     outdir = '/home/s3/s305igun/tmp/'
     filplot = 'graphitecharge'
     plot_num= 0
   /
   &plot
     nfile = 1
     filepp(1) = 'graphitecharge'
     weight(1) = 1.0
     iflag = 2
     output_format = 2
     fileout = 'graphite.rho.dat'
     e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
     e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
     nx=56, ny=40
   /

3. File 3: graphite.plotrho.in
   graphite.rho.dat
   graphite.rho.ps
   n
   0 0.09 6

4. File 4: graphite.band.in
   &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/s3/s305igun/tmp/' ,
                  pseudo_dir = '/home/s3/s305igun/pseudo/' ,
                      prefix = 'graphite' ,
   /
   &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.64117,
                   celldm(3) = 2.7264,
                         nat = 4,
                        ntyp = 1,
                     ecutwfc = 18.0,
                     ecutrho = 300.0 ,
   /
   &ELECTRONS
        conv_thr =  1.0d-8
     mixing_beta = 0.7
   /
   ATOMIC_SPECIES
     C   12.01100  C.pz-vbc.UPF
   ATOMIC_POSITIONS crystal
     C      0.000000000    0.000000000    0.000000000
     C      0.333333333    0.666666666    0.000000000
     C      0.000000000    0.000000000    0.500000000
     C      0.666666666    0.333333333    0.500000000
   K_POINTS tpiba
     28
      0.0000000   0.0000000   0.0000000   0.0100000
      0.0000000   0.0000000  -0.0867450   0.0100000
      0.0000000   0.1154701   0.0000000   0.0600000
      0.0000000   0.1154701  -0.0867450   0.0600000
      0.0000000   0.2309401   0.0000000   0.0600000
      0.0000000   0.2309401  -0.0867450   0.0600000
      0.0000000   0.3464102   0.0000000   0.0600000
      0.0000000   0.3464102  -0.0867450   0.0600000
      0.0000000   0.4618802   0.0000000   0.0600000
      0.0000000   0.4618802  -0.0867450   0.0600000
      0.0000000  -0.5773503   0.0000000   0.0300000
      0.0000000  -0.5773503  -0.0867450   0.0300000
      0.1000000   0.1732051   0.0000000   0.0600000
      0.1000000   0.1732051  -0.0867450   0.0600000
      0.1000000   0.2886751   0.0000000   0.1200000
      0.1000000   0.2886751  -0.0867450   0.1200000
      0.1000000   0.4041452   0.0000000   0.1200000
      0.1000000   0.4041452  -0.0867450   0.1200000
      0.1000000   0.5196152   0.0000000   0.1200000
      0.1000000   0.5196152  -0.0867450   0.1200000
      0.2000000   0.3464102   0.0000000   0.0600000
      0.2000000   0.3464102  -0.0867450   0.0600000
      0.2000000   0.4618802   0.0000000   0.1200000
      0.2000000   0.4618802  -0.0867450   0.1200000
      0.2000000   0.5773503   0.0000000   0.0600000
      0.2000000   0.5773503  -0.0867450   0.0600000
      0.3000000   0.5196152   0.0000000   0.0600000
      0.3000000   0.5196152  -0.0867450   0.0600000

5. File 5: graphite.bands.in
   &inputpp
       prefix  = 'graphite'
        outdir = '/home/s3/s305igun/tmp/'
       filband = 'graphitebands.dat'
   /

6. File 6: graphite.plotband.in
   graphitebands.dat
   -6.0 10
   graphitebands.xmgr
   graphitebands.ps
   6.255
   1.0 6.255

oke Axel thanks for your suggest, I would like to hope your help in this
forum

Thanks again

Success for PWscf user's research

Sincerely Yours

Rahmat Gunawan
PostGraduate students
Lab of Theoretical Chemistry
Dept. of Chemistry
Bandung Institute of Technology
Indonesia


*************************************************************************


> On Sat, 9 Dec 2006, Rahmat Gunawan wrote:
>
> RG> Dear PW_Forum
>
> RG> I would like to thank to Pw_forum, but I still have problem in our
> input,
> RG> so our output via ghostview (graphitebands.ps) is not good.
>
> please explain in which way you deem the results to be not good.
>
> RG> Would You like to teach us, how to write good input k-point of
> graphite
> RG> and hydrogen-graphite system (crystal, ibrav=4, number k-points
> RG> {crystal})?
>
> please post an input example and explain what you want to achieve.
> none of us here can see what you have tried and why you think it
> may have failed.
>
> RG> Please help us..
>
> please help _us_ to help you.
>
> cheers,
>    axel.
>
> RG>
> RG> Thanks very much, success for your excellent research project
> RG>
> RG> Sincerely yours
> RG>
> RG> Rahmat Gunawan
> RG> PostGraduate students
> RG> Lab of Theoretical Chemistry
> RG> Dept. of Chemistry
> RG> Bandung Institute of Technology
> RG> Indonesia
> RG> _______________________________________________
> RG> Pw_forum mailing list
> RG> Pw_forum at pwscf.org
> RG> http://www.democritos.it/mailman/listinfo/pw_forum
> RG>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>    Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
>





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