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Please choose the Calculation Method on the left

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Copyright@
ShahRukh Athar
Maxim Rakitin

Type of Run and System Configuration



Calculation Type:
(Dimension: 0-3; Molecule: 1/0; VarComp: 1/0)


OptionType:


Symmetries:

Please choose atoms involved in crystal formation:
(Please choose the elements from the periodic table)






























The Number of species selected is:

The elements selected are:


Corresponding number of atoms/molecules:
(Please separate each value with a ",")
(For Variable Composition please separate each row with a ";")



Please enter the number of MOL_* files needed:



valences:
(Please separate each value with a " " or ",")

goodBonds:
(Please separate each value with a " " or "," and each row with a ";")

USPEX Manual

EA Parameters

Population Size:

Initial Population
Size:

Number of Generations:

Stop Criterion:

reoptOld:

USPEX Manual

Variation Operators

Fraction of generation to be produced
by heredity:

Fraction of generation to be produced
randomly by space groups:

Fraction of generation to be produced
by softmutation:

Fraction of generation to be produced
by lattice mutation:

Fraction of the generation to be produced
by transmutation:

Fraction of the generation produced
by permutation:

USPEX Manual

Constraints

Please enter inter-ionic distances:
Would you like to input Lattice Values?

Enter the Lattice Values in either of the two forms
(please separate each entry with a comma):
(1) Row Matrix (a,b,c,alpha,beta,gamma)
(2) 3x3 Matrix (please separate each row with a ';')









* If you leave the fields blank, the default values will be calculated automatically. See details for:
$\triangleright $ variable IonDistances in USPEX Manual (Constraints)
$\triangleright $ variable Latticevalues in USPEX Manual (Lattice Values)



Abinitio Calculations

Please choose AbInitio Code
(1:VASP; 2:SIESTA; 3:GULP; 4:LAMMPS)
( 5:NN; 6:DMACRYS; 7:CP2K; 8:Quantum Espresso; 9:FHI-aims)





Please Enter the number of parallel calculations to be performed:

Which Cluster ?
(0: no-job script,1:local submission,2:remote submission)


























USPEX Manual










VCNEB Calculation Options

VCNEB-Type:
(VCNEB/Relaxation: 1/2; Fixed/Variable-Image: 0/1)
( Fixed/Variable Spring constant: 0/1)


Number of Images:
(How many Images will be applied to VCNEB calculation)

Number of Steps:
(How many steps shall be calculated)
(when numSteps = -1 the initial pathway wil be generated without running calculations)


Optimizer Type:
(1: Steep Descent, 2: FIRE Algorithm)

Read Images:
(0: All images are needed in images file)
(1: Only first and final images are needed and will be read in 'Images' file)
(2: The first, final and any intermediate Images are read and any images will be read in 'Image' file)
(Automatic interpolation will be applied to generate the initial images in 1 and 2)


Relax Type:
(1: Relax only atomic positions)
(2:Relax only cell; 3:Relax atom and cell)


Time Step:
(Time step for VCNEB Calculaiton)

Halting Condiiton:
(Halting criteria condition)

NEB Options

VarPathLength:

(when the length between two neighbour images is larger than 1.5 times this value a new images will be added between the two images using linear interpolation)
(when lesser than 0.5 times the value images wil be removed)
(DEFAULT: average path length between the two images)


Minimum spring constant:
(Minimum spring constant , only used in Variable-Spring Constant VCNEB)

Maximum spring constant:
(Maximum spring constant , only used in Variable-Spring Constant VCNEB)

Spring Constant:
(Only used in fixed spring constant VCNEB)

Freezing:
(Wether the image will be frozen when convergence threshold is achieved)

Method CI-DI:
(Climbing-Image (CI) and Downing-Image(DI) method)
(0:CI/DI method not used; 1: Single CI method, only the highest nergy or user provided transistion state (TS) will be used for CI)
(-1: Single DI MEthod, only the lowest energy or user-provided local minimum state(LM) will be used for DI)
(2: Multi-CI/DI method, the sequential number of TS and ML states need to be provided)


Start CIDI Step:
(At which step automatically start the CI/DI method)

Pick-Up images:

System

External pressure:

Number of Ions:

Atom Type:

Output

Visualization Type:
(1: XCRYSDEN format)
( 2: VASP POSCAR format; 3: XYZ fomrat )


Print Steps:
(How many VCNEB steps are saved as .mat files)

Restart

Pick up YN:

Pick up Gen:

Pick up Folder:

Details of Abinitio Calculations

Number of parallel calculations to be performed:

Number of Processors to be used:

Abinito Code to be used:
(Suppoted abinito codes are: 1-VASP; 3-GULP; 8-Quantum Espresso)

Resolution of K-points:

Command Executable:

Hardware

Which Cluster should the calculation be run on:

Cell Properties

Please enter the number of atomic species of the system:

Please enter the External Pressure(GPa):

Please enter the maximum vector length:

Population

Please enter the population size:

Please enter the number of generations to be calculated:

Please enter the Mutation degree:

Please enter the Gaussian height:

Please enter the Gaussian width:

Please enter FullRelax:

Abinitio

Please enter Abinitio Code to be used:
(1-vasp, 2-Siesta, 3-GULP)

Please enter the resolution of K-Points:

Please enter command executables:

Please enter the number of parrallel calculations to be performed:

Please enter the culster in which the calculation must be performed:
(0: no-job script, 1:local submission, 2:remote submission)

Restart

PickUpYN:

PickUpGen:

PickUpFolder:

Type and Run of System

Please enter the calculation type:
(dimension: 0-3; molecule: 0/1; varcomp: 0/1)

Please enter option type:
(1 = Enthalpy, 2 = Volume, 3 = Hardness, 4 = Struc_Order, 5 = Average Distance)

Please enter the symmetries:

Please choose the elements involved:

Atomic Species:

Please enter the number of each element involved:
(Please separate each value with a space)

Population

Please enter the population size:

Please enter the initial population size:
(if 0 then equal to size specified above)

Please enter the number of generations to be calculated:

Please specifiy the stop criterion:

Should old structures be reoptiized (1:yes, 0: no):

Constraints





* The default value is taken as 0.6 * approximate bond length, according to the reference covalent radii.
However, there are some exceptions:
1) If the pseudo potential is used, you must make sure that the value exceeds the summation of the core radius.
2) if you know that some elements prefer to be very far apart, you can specify this information.
For instance, Mg-Mg distance in MgSiO3 can be set much larger (e.g., 2 Å).
Beware, however, that the larger these minimum distances, the more difficult it is to find structures fulfilling these constraints (especially for large systems), so a compromise must be found in each case.

Cell

Please enter the lattice values:

Please enter Split into:

Details of Abintio Code

Please enter the abinitio code:

Please enter the resolution of K-points:

Please enter command executables:

Please enter the number of parallel calculations to be run:

Please enter the cluster where the calculation shall take place:
(0: no-job-script, 1:local submission, 2: remote submission)