*------------------------------------------------------------------------------* | | | _| _| _|_|_| _|_|_| _|_|_|_| _| _| | | _| _| _| _| _| _| _| _| | | _| _| _|_| _|_|_| _|_|_| _| | | _| _| _| _| _| _| _| | | _|_| _|_|_| _| _|_|_|_| _| _| | | | | version 10.4.1 (01/12/2020) | | | | Evolutionary Algorithm Code for Structure Prediction | | more info at http://uspex-team.org/ | | report the bugs to : bugreport@uspex-team.org | | | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Please cite the following suggested papers | | when you publish the results obtained from USPEX: | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Oganov A.R., Glass C.W. (2006). Crystal structure prediction | | using ab initio evolutionary techniques: Principles and applications. | | J. Chem. Phys. 124, 244704 | | | | Oganov A.R., Stokes H., Valle M. (2011) | | How evolutionary crystal structure prediction works - and why. | | Acc. Chem. Res. 44, 227-237 | | | | Lyakhov A.O., Oganov A.R., Stokes H., Zhu Q. (2013) | | New developments in evolutionary structure prediction algorithm USPEX. | | Comp. Phys. Comm., 184, 1172-1182 | *------------------------------------------------------------------------------* ----------------------------------- Surfaces ----------------------------------- *------------------------------------------------------------------------------* | Zhu Q., Li L., Oganov A.R., Allen P.B. (2013) | | Evolutionary method for predicting surface reconstructions | | with variable stoichiometry. | | Phys. Rev. B, 87, 195317 | *------------------------------------------------------------------------------* Job Starts at 12-Dec-2021 05:25:50 ------------------------- Block for system description ------------------------- Dimensionality : 2 Molecular : 0 (1:Yes, 0,No) Variable Composition : 0 (1:Yes, 0,No) ------------------------- Block for atomic description ------------------------- There are 2 types of atoms in the system: Ag Fe Minimum distances: Ag: 1.15 1.06 Minimum distances: Fe: 1.06 0.96 Good Bonds: Ag: 0.05 0.11 Good Bonds: Fe: 0.11 0.25 valences : 1.00 3.00 The investigated system is: Ag_ 4 Fe_ 4 The reconstruction cell can be varied up to 1 multiplications: Please see the POSCAR_SUBSTRATE for the details of substrate environment. ----------------------- Block for evolutionary algorithm ----------------------- Number of Generations : 40 Initial Population Size : 60 General Population Size : 40 ---------------------------- AB INITIO CALCULATIONS ---------------------------- * External Pressure is : 0.0000 GPa* * There are 3 local relaxation steps for each individual structure * Step Abinitio Code Execute Command K-resolution 1 VASP mpirun -np 4 vasp6_std > out 0.200 2 VASP mpirun -np 4 vasp6_std > out 0.170 3 VASP mpirun -np 4 vasp6_std > out 0.140 The calculations are performed in nonParallel mode on the local machine 5 parallel calculations are performed simutaneously ID Origin Composition Enthalpy(eV) Volume(A^3) KPOINTS SYMMETRY