9.3 INPUT.txt输入文件示例

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