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[David Love <davidmlove86@hotmail.com>]

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
>

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