You didn't understand : your box is just to small to fit in one
nanotube ! Your atoms are folded back into the box and are organized
anyhow (don't form a nanotube).
You should use at least :
rprim 2.5 : 2.5 : 1
rprim 3.5 : 3.5 : 1
rprim 6 : 6 : 1
You can then check convergence for values bigger than these, not lower.
David Love a écrit :
COL101-W4186B41593BF9FB70D3C1CC20B0@phx.gbl"
type="cite">
Thank you very much Matthieu!
I have calculated a convergence of rprim for the 20,0 nanotube and see
now what you mean.
Interesting though is the following: (etotal for different rprim)
rprim 2:2:1 gives -421Ha
rprim 3:3:1 gives +1.6Ha
rprim 4:4:1 gives -481Ha
Why does the calculation specifically not work with 3:3:1? Could you
please explain what you mean with that the "CNT is superimposed with
its images"? What is "CNT"?
Thank you for the help. Its greatly appreciated.
David
> Date: Fri, 7 Aug 2009 12:24:46 +0200
> From: matthieu.jean.verstraete@gmail.com
> To: forum@abinit.org
> Subject: Re: [abinit-forum] inconsistent etotal values across
different basis definitions
>
> your cell is not big enough, and the CNT is superimposed with its
> images. Increase acell or rprim.
>
> Matthieu
>
> On Fri, Aug 7, 2009 at 11:58 AM, <davidmlove86@hotmail.com>
wrote:
> > Hello,
> >
> > I have another question regarding the convergence data of 3
types of nanotubes.
> >
> > I performed a convergence of ecut for a 10,0 nanotube, a 20,0
nanotube and a
> > 30,0 nanotube. The input for all three calculations is
identical, except that I
> > change the xcart, typat, natom and nband values appropriately.
> >
> > I then get converged etotal values as follows:
> > 10,0 ntube: -241 Ha
> > 20,0 ntube: +1.5 Ha
> > 30,0 ntube: -684 Ha
> >
> > I believe you can spot my problem. I am alright with the 10,0
convergence as
> > well as the fact that the etotal value for the 30,0 ntube is
roughly three
> > times the value of the 10,0 ntube value. However the energy
convergence of the
> > 20,0 nanotube does not fit in! One would expect it to be
roughly twice the
> > value of the 10,0 nanotube, since aside from xcart, typat,
natom and nband all
> > the inputs are the same.
> >
> > Does anybody know why abinit is doing this?
> >
> > Any thoughts are very much appreciated. I have pasted in the
input files below.
> >
> > Thank you again for the help.
> >
> > Regards,
> > David
> >
> >
> > ################################# nt100.in
###################################
> > # ecut convergence for nt calc
> >
> > ndtset 12
> >
> > #Definition of the planewave basis set
> > ecut: 5.0 ecut+ 5
> >
> > #prteig 1
> > #prtden 1
> > #prtwf 1
> >
> > kptopt 1
> > ngkpt 8 1 1
> > nshiftk 1
> > shiftk 0.5 0.0 0.0
> >
> > nband 100
> >
> > #Definition of the SCF procedure
> > nstep 50 # Maximal number of SCF cycles
> > toldfe 1.0d-6
> > diemac 10
> > diemix 0.33
> >
> > #definition of unit cell
> > acell 0.80559E+01 0.80559E+01 0.80559E+01
> > rprim # primitive cell definition
> > 0.00000E+00 0.00000E+00 0.10000E+01
> > 0.30000E+01 0.00000E+00 0.00000E+00
> > 0.00000E+00 0.30000E+01 0.00000E+00
> >
> > #definition of atom types
> > ntypat 1
> > znucl 6
> >
> > #definition of basis
> > natom 40
> > typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
> > xcart # cartesian co-ords of atoms (bohr radii)
> > 0.74024E+01 0.00000E+00 0.00000E+00
> > 0.70401E+01 0.22875E+01 0.67133E+01
> > 0.70401E+01 0.22875E+01 0.40280E+01
> > 0.59887E+01 0.43510E+01 0.26853E+01
> > 0.59887E+01 0.43510E+01 0.00000E+00
> > 0.43510E+01 0.59887E+01 0.67133E+01
> > 0.43510E+01 0.59887E+01 0.40280E+01
> > 0.22875E+01 0.70401E+01 0.26853E+01
> > 0.22875E+01 0.70401E+01 0.00000E+00
> > 0.00000E+00 0.74024E+01 0.67133E+01
> > 0.00000E+00 0.74024E+01 0.40280E+01
> > -0.22875E+01 0.70401E+01 0.26853E+01
> > -0.22875E+01 0.70401E+01 0.00000E+00
> > -0.43510E+01 0.59887E+01 0.67133E+01
> > -0.43510E+01 0.59887E+01 0.40280E+01
> > -0.59887E+01 0.43510E+01 0.26853E+01
> > -0.59887E+01 0.43510E+01 0.00000E+00
> > -0.70401E+01 0.22875E+01 0.67133E+01
> > -0.70401E+01 0.22875E+01 0.40280E+01
> > -0.74024E+01 0.00000E+00 0.26853E+01
> > -0.74024E+01 0.00000E+00 0.00000E+00
> > -0.70401E+01 -0.22875E+01 0.67133E+01
> > -0.70401E+01 -0.22875E+01 0.40280E+01
> > -0.59887E+01 -0.43510E+01 0.26853E+01
> > -0.59887E+01 -0.43510E+01 0.00000E+00
> > -0.43510E+01 -0.59887E+01 0.67133E+01
> > -0.43510E+01 -0.59887E+01 0.40280E+01
> > -0.22875E+01 -0.70401E+01 0.26853E+01
> > -0.22875E+01 -0.70401E+01 0.00000E+00
> > 0.00000E+00 -0.74024E+01 0.67133E+01
> > 0.00000E+00 -0.74024E+01 0.40280E+01
> > 0.22875E+01 -0.70401E+01 0.26853E+01
> > 0.22875E+01 -0.70401E+01 0.00000E+00
> > 0.43510E+01 -0.59887E+01 0.67133E+01
> > 0.43510E+01 -0.59887E+01 0.40280E+01
> > 0.59887E+01 -0.43510E+01 0.26853E+01
> > 0.59887E+01 -0.43510E+01 0.00000E+00
> > 0.70401E+01 -0.22875E+01 0.67133E+01
> > 0.70401E+01 -0.22875E+01 0.40280E+01
> > 0.74024E+01 0.00000E+00 0.26853E+01
> >
> >
> > ################################# nt200.in
###################################
> > # ecut convergence for nt calc
> >
> > ndtset 12
> >
> > #Definition of the planewave basis set
> > ecut: 5.0 ecut+ 5
> >
> > #prteig 1
> > #prtden 1
> > #prtwf 1
> >
> > kptopt 1
> > ngkpt 8 1 1
> > nshiftk 1
> > shiftk 0.5 0.0 0.0
> >
> > nband 200
> >
> > #Definition of the SCF procedure
> > nstep 50 # Maximal number of SCF cycles
> > toldfe 1.0d-6
> > diemac 10
> > diemix 0.33
> >
> > #definition of unit cell
> > acell 0.80559E+01 0.80559E+01 0.80559E+01
> > rprim # primitive cell definition
> > 0.00000E+00 0.00000E+00 0.10000E+01
> > 0.30000E+01 0.00000E+00 0.00000E+00
> > 0.00000E+00 0.30000E+01 0.00000E+00
> >
> > #definition of atom types
> > ntypat 1
> > znucl 6
> >
> > #definition of basis
> > natom 80
> > typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1
> > 1 1 1 1 1
> > xcart # cartesian co-ords of atoms (bohr radii)
> > 0.14810E+02 0.00000E+00 0.00000E+00
> > 0.14627E+02 0.23168E+01 0.67155E+01
> > 0.14627E+02 0.23168E+01 0.40293E+01
> > 0.14085E+02 0.45765E+01 0.26862E+01
> > 0.14085E+02 0.45765E+01 0.00000E+00
> > 0.13196E+02 0.67235E+01 0.67155E+01
> > 0.13196E+02 0.67235E+01 0.40293E+01
> > 0.11981E+02 0.87050E+01 0.26862E+01
> > 0.11981E+02 0.87050E+01 0.00000E+00
> > 0.10472E+02 0.10472E+02 0.67155E+01
> > 0.10472E+02 0.10472E+02 0.40293E+01
> > 0.87050E+01 0.11981E+02 0.26862E+01
> > 0.87050E+01 0.11981E+02 0.00000E+00
> > 0.67235E+01 0.13196E+02 0.67155E+01
> > 0.67235E+01 0.13196E+02 0.40293E+01
> > 0.45765E+01 0.14085E+02 0.26862E+01
> > 0.45765E+01 0.14085E+02 0.00000E+00
> > 0.23168E+01 0.14627E+02 0.67155E+01
> > 0.23168E+01 0.14627E+02 0.40293E+01
> > 0.00000E+00 0.14810E+02 0.26862E+01
> > 0.00000E+00 0.14810E+02 0.00000E+00
> > -0.23168E+01 0.14627E+02 0.67155E+01
> > -0.23168E+01 0.14627E+02 0.40293E+01
> > -0.45765E+01 0.14085E+02 0.26862E+01
> > -0.45765E+01 0.14085E+02 0.00000E+00
> > -0.67235E+01 0.13196E+02 0.67155E+01
> > -0.67235E+01 0.13196E+02 0.40293E+01
> > -0.87050E+01 0.11981E+02 0.26862E+01
> > -0.87050E+01 0.11981E+02 0.00000E+00
> > -0.10472E+02 0.10472E+02 0.67155E+01
> > -0.10472E+02 0.10472E+02 0.40293E+01
> > -0.11981E+02 0.87050E+01 0.26862E+01
> > -0.11981E+02 0.87050E+01 0.00000E+00
> > -0.13196E+02 0.67235E+01 0.67155E+01
> > -0.13196E+02 0.67235E+01 0.40293E+01
> > -0.14085E+02 0.45765E+01 0.26862E+01
> > -0.14085E+02 0.45765E+01 0.00000E+00
> > -0.14627E+02 0.23168E+01 0.67155E+01
> > -0.14627E+02 0.23168E+01 0.40293E+01
> > -0.14810E+02 0.00000E+00 0.26862E+01
> > -0.14810E+02 0.00000E+00 0.00000E+00
> > -0.14627E+02 -0.23168E+01 0.67155E+01
> > -0.14627E+02 -0.23168E+01 0.40293E+01
> > -0.14085E+02 -0.45765E+01 0.26862E+01
> > -0.14085E+02 -0.45765E+01 0.00000E+00
> > -0.13196E+02 -0.67235E+01 0.67155E+01
> > -0.13196E+02 -0.67235E+01 0.40293E+01
> > -0.11981E+02 -0.87050E+01 0.26862E+01
> > -0.11981E+02 -0.87050E+01 0.00000E+00
> > -0.10472E+02 -0.10472E+02 0.67155E+01
> > -0.10472E+02 -0.10472E+02 0.40293E+01
> > -0.87050E+01 -0.11981E+02 0.26862E+01
> > -0.87050E+01 -0.11981E+02 0.00000E+00
> > -0.67235E+01 -0.13196E+02 0.67155E+01
> > -0.67235E+01 -0.13196E+02 0.40293E+01
> > -0.45765E+01 -0.14085E+02 0.26862E+01
> > -0.45765E+01 -0.14085E+02 0.00000E+00
> > -0.23168E+01 -0.14627E+02 0.67155E+01
> > -0.23168E+01 -0.14627E+02 0.40293E+01
> > 0.00000E+00 -0.14810E+02 0.26862E+01
> > 0.00000E+00 -0.14810E+02 0.00000E+00
> > 0.23168E+01 -0.14627E+02 0.67155E+01
> > 0.23168E+01 -0.14627E+02 0.40293E+01
> > 0.45765E+01 -0.14085E+02 0.26862E+01
> > 0.45765E+01 -0.14085E+02 0.00000E+00
> > 0.67235E+01 -0.13196E+02 0.67155E+01
> > 0.67235E+01 -0.13196E+02 0.40293E+01
> > 0.87050E+01 -0.11981E+02 0.26862E+01
> > 0.87050E+01 -0.11981E+02 0.00000E+00
> > 0.10472E+02 -0.10472E+02 0.67155E+01
> > 0.10472E+02 -0.10472E+02 0.40293E+01
> > 0.11981E+02 -0.87050E+01 0.26862E+01
> > 0.11981E+02 -0.87050E+01 0.00000E+00
> > 0.13196E+02 -0.67235E+01 0.67155E+01
> > 0.13196E+02 -0.67235E+01 0.40293E+01
> > 0.14085E+02 -0.45765E+01 0.26862E+01
> > 0.14085E+02 -0.45765E+01 0.00000E+00
> > 0.14627E+02 -0.23168E+01 0.67155E+01
> > 0.14627E+02 -0.23168E+01 0.40293E+01
> > 0.14810E+02 0.00000E+00 0.26862E+01
> >
> >
> > ################################# nt300.in
###################################
> > # ecut convergence for nt calc
> >
> > ndtset 12
> >
> > #Definition of the planewave basis set
> > ecut: 5.0 ecut+ 5
> >
> > #prteig 1
> > #prtden 1
> > #prtwf 1
> >
> > kptopt 1
> > ngkpt 8 1 1
> > nshiftk 1
> > shiftk 0.5 0.0 0.0
> >
> > nband 300
> >
> > #Definition of the SCF procedure
> > nstep 50 # Maximal number of SCF cycles
> > toldfe 1.0d-6
> > diemac 10
> > diemix 0.33
> >
> > #definition of unit cell
> > acell 0.80559E+01 0.80559E+01 0.80559E+01
> > rprim # primitive cell definition
> > 0.00000E+00 0.00000E+00 0.10000E+01
> > 0.30000E+01 0.00000E+00 0.00000E+00
> > 0.00000E+00 0.30000E+01 0.00000E+00
> >
> > #definition of atom types
> > ntypat 1
> > znucl 6
> >
> > #definition of basis
> > natom 120
> > typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1 1 1 1 1 1
> > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
> > 1
> > xcart # cartesian co-ords of atoms (bohr radii)
> > 0.22215E+02 0.00000E+00 0.00000E+00
> > 0.22093E+02 0.23221E+01 0.67155E+01
> > 0.22093E+02 0.23221E+01 0.40293E+01
> > 0.21729E+02 0.46187E+01 0.26862E+01
> > 0.21729E+02 0.46187E+01 0.00000E+00
> > 0.21127E+02 0.68647E+01 0.67155E+01
> > 0.21127E+02 0.68647E+01 0.40293E+01
> > 0.20294E+02 0.90355E+01 0.26862E+01
> > 0.20294E+02 0.90355E+01 0.00000E+00
> > 0.19238E+02 0.11107E+02 0.67155E+01
> > 0.19238E+02 0.11107E+02 0.40293E+01
> > 0.17972E+02 0.13057E+02 0.26862E+01
> > 0.17972E+02 0.13057E+02 0.00000E+00
> > 0.16509E+02 0.14865E+02 0.67155E+01
> > 0.16509E+02 0.14865E+02 0.40293E+01
> > 0.14865E+02 0.16509E+02 0.26862E+01
> > 0.14865E+02 0.16509E+02 0.00000E+00
> > 0.13057E+02 0.17972E+02 0.67155E+01
> > 0.13057E+02 0.17972E+02 0.40293E+01
> > 0.11107E+02 0.19238E+02 0.26862E+01
> > 0.11107E+02 0.19238E+02 0.00000E+00
> > 0.90355E+01 0.20294E+02 0.67155E+01
> > 0.90355E+01 0.20294E+02 0.40293E+01
> > 0.68647E+01 0.21127E+02 0.26862E+01
> > 0.68647E+01 0.21127E+02 0.00000E+00
> > 0.46187E+01 0.21729E+02 0.67155E+01
> > 0.46187E+01 0.21729E+02 0.40293E+01
> > 0.23221E+01 0.22093E+02 0.26862E+01
> > 0.23221E+01 0.22093E+02 0.00000E+00
> > 0.00000E+00 0.22215E+02 0.67155E+01
> > 0.00000E+00 0.22215E+02 0.40293E+01
> > -0.23221E+01 0.22093E+02 0.26862E+01
> > -0.23221E+01 0.22093E+02 0.00000E+00
> > -0.46187E+01 0.21729E+02 0.67155E+01
> > -0.46187E+01 0.21729E+02 0.40293E+01
> > -0.68647E+01 0.21127E+02 0.26862E+01
> > -0.68647E+01 0.21127E+02 0.00000E+00
> > -0.90355E+01 0.20294E+02 0.67155E+01
> > -0.90355E+01 0.20294E+02 0.40293E+01
> > -0.11107E+02 0.19238E+02 0.26862E+01
> > -0.11107E+02 0.19238E+02 0.00000E+00
> > -0.13057E+02 0.17972E+02 0.67155E+01
> > -0.13057E+02 0.17972E+02 0.40293E+01
> > -0.14865E+02 0.16509E+02 0.26862E+01
> > -0.14865E+02 0.16509E+02 0.00000E+00
> > -0.16509E+02 0.14865E+02 0.67155E+01
> > -0.16509E+02 0.14865E+02 0.40293E+01
> > -0.17972E+02 0.13057E+02 0.26862E+01
> > -0.17972E+02 0.13057E+02 0.00000E+00
> > -0.19238E+02 0.11107E+02 0.67155E+01
> > -0.19238E+02 0.11107E+02 0.40293E+01
> > -0.20294E+02 0.90355E+01 0.26862E+01
> > -0.20294E+02 0.90355E+01 0.00000E+00
> > -0.21127E+02 0.68647E+01 0.67155E+01
> > -0.21127E+02 0.68647E+01 0.40293E+01
> > -0.21729E+02 0.46187E+01 0.26862E+01
> > -0.21729E+02 0.46187E+01 0.00000E+00
> > -0.22093E+02 0.23221E+01 0.67155E+01
> > -0.22093E+02 0.23221E+01 0.40293E+01
> > -0.22215E+02 0.00000E+00 0.26862E+01
> > -0.22215E+02 0.00000E+00 0.00000E+00
> > -0.22093E+02 -0.23221E+01 0.67155E+01
> > -0.22093E+02 -0.23221E+01 0.40293E+01
> > -0.21729E+02 -0.46187E+01 0.26862E+01
> > -0.21729E+02 -0.46187E+01 0.00000E+00
> > -0.21127E+02 -0.68647E+01 0.67155E+01
> > -0.21127E+02 -0.68647E+01 0.40293E+01
> > -0.20294E+02 -0.90355E+01 0.26862E+01
> > -0.20294E+02 -0.90355E+01 0.00000E+00
> > -0.19238E+02 -0.11107E+02 0.67155E+01
> > -0.19238E+02 -0.11107E+02 0.40293E+01
> > -0.17972E+02 -0.13057E+02 0.26862E+01
> > -0.17972E+02 -0.13057E+02 0.00000E+00
> > -0.16509E+02 -0.14865E+02 0.67155E+01
> > -0.16509E+02 -0.14865E+02 0.40293E+01
> > -0.14865E+02 -0.16509E+02 0.26862E+01
> > -0.14865E+02 -0.16509E+02 0.00000E+00
> > -0.13057E+02 -0.17972E+02 0.67155E+01
> > -0.13057E+02 -0.17972E+02 0.40293E+01
> > -0.11107E+02 -0.19238E+02 0.26862E+01
> > -0.11107E+02 -0.19238E+02 0.00000E+00
> > -0.90355E+01 -0.20294E+02 0.67155E+01
> > -0.90355E+01 -0.20294E+02 0.40293E+01
> > -0.68647E+01 -0.21127E+02 0.26862E+01
> > -0.68647E+01 -0.21127E+02 0.00000E+00
> > -0.46187E+01 -0.21729E+02 0.67155E+01
> > -0.46187E+01 -0.21729E+02 0.40293E+01
> > -0.23221E+01 -0.22093E+02 0.26862E+01
> > -0.23221E+01 -0.22093E+02 0.00000E+00
> > 0.00000E+00 -0.22215E+02 0.67155E+01
> > 0.00000E+00 -0.22215E+02 0.40293E+01
> > 0.23221E+01 -0.22093E+02 0.26862E+01
> > 0.23221E+01 -0.22093E+02 0.00000E+00
> > 0.46187E+01 -0.21729E+02 0.67155E+01
> > 0.46187E+01 -0.21729E+02 0.40293E+01
> > 0.68647E+01 -0.21127E+02 0.26862E+01
> > 0.68647E+01 -0.21127E+02 0.00000E+00
> > 0.90355E+01 -0.20294E+02 0.67155E+01
> > 0.90355E+01 -0.20294E+02 0.40293E+01
> > 0.11107E+02 -0.19238E+02 0.26862E+01
> > 0.11107E+02 -0.19238E+02 0.00000E+00
> > 0.13057E+02 -0.17972E+02 0.67155E+01
> > 0.13057E+02 -0.17972E+02 0.40293E+01
> > 0.14865E+02 -0.16509E+02 0.26862E+01
> > 0.14865E+02 -0.16509E+02 0.00000E+00
> > 0.16509E+02 -0.14865E+02 0.67155E+01
> > 0.16509E+02 -0.14865E+02 0.40293E+01
> > 0.17972E+02 -0.13057E+02 0.26862E+01
> > 0.17972E+02 -0.13057E+02 0.00000E+00
> > 0.19238E+02 -0.11107E+02 0.67155E+01
> > 0.19238E+02 -0.11107E+02 0.40293E+01
> > 0.20294E+02 -0.90355E+01 0.26862E+01
> > 0.20294E+02 -0.90355E+01 0.00000E+00
> > 0.21127E+02 -0.68647E+01 0.67155E+01
> > 0.21127E+02 -0.68647E+01 0.40293E+01
> > 0.21729E+02 -0.46187E+01 0.26862E+01
> > 0.21729E+02 -0.46187E+01 0.00000E+00
> > 0.22093E+02 -0.23221E+01 0.67155E+01
> > 0.22093E+02 -0.23221E+01 0.40293E+01
> > 0.22215E+02 0.00000E+00 0.26862E+01
> >
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
> E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390
>
> Mail : matthieu.jean.verstraete@gmail.com
> http://www-users.york.ac.uk/~mjv500
>
What can you do with the new Windows Live? Find out
--
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
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