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Re: [abinit-forum] inconsistent etotal values across different basis definitions

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] inconsistent etotal values across different basis definitions
Date: Fri, 7 Aug 2009 12:24:46 +0200
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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

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[abinit-forum] inconsistent etotal values across different basis definitions, davidmlove86, 08/07/2009
- Re: [abinit-forum] inconsistent etotal values across different basis definitions, matthieu verstraete, 08/07/2009
  - RE: [abinit-forum] inconsistent etotal values across different basis definitions, David Love, 08/07/2009
    - Re: [abinit-forum] inconsistent etotal values across different basis definitions, Emmanuel Arras, 08/07/2009