******************************************
* TYPE OF RUN AND SYSTEM *
******************************************
VCNEB : calculationMethod
% numSpecies
4 8
% EndNumSpecies
% atomType
Hf O
% EndAtomType
0.00 : ExternalPressure
******************************************
* VCNEB options *
******************************************
111 : vcnebType
20 : numImages
600 : numSteps
1 : optimizerType
1 : optReadImages
3 : optRelaxType
0.05 : dt
0.03 : ConvThreshold
******************************************
* NEB options *
******************************************
3 : K_min
6 : K_max
0 : optFreezing
0 : optMethodCIDI
******************************************
* OUTPUT *
******************************************
2 : FormatType
10 : PrintStep
******************************************
* DETAILS OF AB INITIO CALCULATIONS *
******************************************
% abinitioCode
1
% ENDabinit
% KresolStart
0.05
% Kresolend
% commandExecutable
bash ../run_vasp_clean.sh > vasp.log 2>&1
% EndExecutable
1 : numParallelCalcs
INCAR:
SYSTEM = HfO2 pristine PO-T USPEX-VCNEB
ISTART = 0
ICHARG = 2
ENCUT = 600
PREC = Accurate
ADDGRID = .TRUE.
ALGO = Normal
NELM = 300
EDIFF = 1E-6
ISMEAR = 0
SIGMA = 0.01
IBRION = -1
NSW = 0
ISIF = 3
ISYM = 0
LASPH = .TRUE.
LREAL = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.