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

From: <davidmlove86@hotmail.com>
To: forum@abinit.org
Subject: [abinit-forum] inconsistent etotal values across different basis definitions
Date: Fri, 7 Aug 2009 11:58:31 +0200 (CEST)

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

[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