ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
$ export ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_PAW:$ABINIT_PP_PATH
$ export ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_TM:$ABINIT_PP_PATH
$ export ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_FHI:$ABINIT_PP_PATH
$ export ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_HGHK:$ABINIT_PP_PATH
$ export ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_PAW:$ABINIT_PP_PATH
$ export ABINIT_PP_PATH=$HOME/mypps:$ABINIT_PP_PATH
ABINIT Calculator
The default parameters are very close to those that the ABINIT Fortran code uses. These are the exceptions:
class abinit.Abinit(label=’abinit’, xc=’LDA’, mix=0.1)
Here is a detailed list of all the keywords for the calculator:
keyword type default value description
kpts list [1,1,1] Monkhorst-Pack k-point sampling
nbands int None Number of band. May be omitted.
nstep int None Number of self-consistent field STEPS.
ecut float None Planewave cutoff energy in eV (default: None)
xc str ’LDA’ Exchange-correlation functional.
npulayit int 7 Number of old densities to use for Pulay mixing
diemix float 0.1 Pulay mixing weight
diemac float 1e6 Model DIElectric MACroscopic constant
width float 0.04 Ha Fermi-distribution width in eV (default: 0.04 Ha)
charge float 0 Total charge of the system (default: 0)
label str ’abinit’ Name of the output file
pps str ’fhi’ Pseudopotentials used ‘fhi’, ‘hgh’, ‘hgh.sc’, ‘hgh.k’, ‘tm’, ‘paw’
toldfe float 1.0e-6 TOLerance on the DiFference of total Energy
A value of None means that ABINIT’s default value is used.
Warning: abinit does not specify a default value for Planewave cutoff energy in eV - you need to set
them as in the example at thei bottom of the page, otherwise calculation will fail. Calculations wihout k-points
are not parallelized by default and will fail! To enable band paralellization specify Number of BanDs in a
BLOCK (nbdblock) as Extra parameters - see http://www.abinit.org/Infos_v5.2/tutorial/lesson_parallelism.html.
Extra parameters
The ABINIT code reads the input parameters for any calculation from a .in file and .files file. This means
that you can set parameters by manually setting entries in this input .in file. This is done by the syntax:
>>> calc.set_inp(’name_of_the_entry’, value)
For example, the ndtset can be set using
>>> calc.set_inp(’ndtset’, 2)
The complete list of keywords can be found in the official ABINIT manual.
Pseudopotentials
Pseudopotentials in the ABINIT format are available on the pseudopotentials website. A database of user contributed
pseudopotentials is also available there.
7.14. Calculators 113