Fixed-composition USPEX calculation (calculationType=300):
PARAMETERS EVOLUTIONARY ALGORITHM
% Example of the short input, using most options as defaults
% atomType
Mg Al O
% EndAtomType
% numSpecies
2 4 8
% EndNumSpecies
50 : numGenerations
50.0 : ExternalPressure
% abinitioCode
3 3 3 3 3
% ENDabinit
% commandExecutable
gulp < input > output
% EndExecutable
Variable-composition USPEX calculation (calculationType=301):
USPEX : calculationMethod (USPEX, VCNEB, META)
301 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
1 : AutoFrac
% atomType
Mo B
% EndAtomType
% numSpecies
1 0
0 1
% EndNumSpecies
80 : populationSize
200 : initialPopSize
60 : numGenerations
20 : stopCrit
11 : firstGeneMax
8 : minAt
18 : maxAt
% abinitioCode
3 3 3
% ENDabinit
% commandExecutable
gulp < input > output
% EndExecutable
Evolutionary metadynamics (calculationMethod=META):
META : calculationMethod (USPEX, VCNEB, META)
301 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
% valences
4
% endValences
% IonDistances
1.2
% EndDistances
0.0001 : ExternalPressure
16 : maxAt
2.0 : minVectorLength
8.0 : maxVectorLength
15 : populationSize
40 : numGenerations
3.0 : mutationDegree
250.0 : GaussianHeight
0.3 : GaussianWidth
2 : FullRelax
abinitioCode
1 1 1 (1 1)
ENDabinit
% KresolStart
0.12 0.10 0.09 0.10 0.08
% Kresolend
% commandExecutable
mpirun -np 4 vasp > log
% EndExecutable
vcNEB calculation (calculationMethod=VCNEB):
VCNEB : calculationMethod
% numSpecies
4
% EndNumSpecies
% atomType
Ar
% EndAtomType
0.0 : ExternalPressure
111 : vcnebType
15 : numImages
500 : numSteps
1 : optimizerType
2 : optReadImages
3 : optRelaxType
0.25 : dt
0.003 : ConvThreshold
0.3 : VarPathLength
3 : K_min
6 : K_max
0 : optFreezing
0 : optMethodCIDI
2 : FormatType
10 : PrintStep
abinitioCode
3
ENDabinit
% commandExecutable
gulp < input > output
% EndExecutable
