*------------------------------------------------------------------------------* | | | _| _| _|_|_| _|_|_| _|_|_|_| _| _| | | _| _| _| _| _| _| _| _| | | _| _| _|_| _|_|_| _|_|_| _| | | _| _| _| _| _| _| _| | | _|_| _|_|_| _| _|_|_|_| _| _| | | | | version 10.5.0 (08/07/2021) | | | | 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 | *------------------------------------------------------------------------------* -------------------- Random topological structure generator -------------------- *------------------------------------------------------------------------------* | Bushlanov P.V., Blatov V.A., Oganov A.R. (2019). | | Topology-based crystal structure generator. | | Comp. Phys. Comm., DOI: 10.1016/j.cpc.2018.09.016. | *------------------------------------------------------------------------------* Job Starts at 21-Feb-2022 10:33:49 ------------------------- Block for system description ------------------------- Dimensionality : 3 Molecular : 0 (1:Yes, 0,No) Variable Composition : 0 (1:Yes, 0,No) ------------------------- Block for atomic description ------------------------- There are 1 types of atoms in the system: C Minimum distances: C: 0.83 Good Bonds: C: 0.50 valences : 4.00 The investigated system is: C_ 8 ----------------------- Block for evolutionary algorithm ----------------------- Number of Generations : 20 Initial Population Size : 20 General Population Size : 20 ---------------------------- AB INITIO CALCULATIONS ---------------------------- * External Pressure is : 0.0000 GPa* Estimated Volume : 53.840 A^3 * There are 4 local relaxation steps for each individual structure * Step Abinitio Code Execute Command K-resolution 1 PWSCF mpirun -np 4 pw.x < qe.in > output 0.160 2 PWSCF mpirun -np 4 pw.x < qe.in > output 0.140 3 PWSCF mpirun -np 4 pw.x < qe.in > output 0.120 4 PWSCF mpirun -np 4 pw.x < qe.in > output 0.100 The calculations are performed in nonParallel mode on the local machine 1 parallel calculations are performed simutaneously ID Origin Composition Enthalpy(eV) Volume(A^3) KPOINTS SYMMETRY