****************************************** * TYPE OF RUN AND SYSTEM * ****************************************** USPEX : calculationMethod (USPEX, VCNEB, META) 300 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1) 1 : AutoFrac % optType 1 % EndOptType % atomType Pb Ti O % EndAtomType % numSpecies 1 1 3 % EndNumSpecies ****************************************** * POPULATION * ****************************************** 40 : populationSize 40 : initialPopSize 60 : numGenerations 40 : stopCrit 0 : reoptOld ****************************************** * VARIATION OPERATORS * ****************************************** 0.50 : fracGene 0.20 : fracRand 0.20 : fracAtomsMut 0.10 : fracPerm 0.00 : fracLatMut 0.00 :fracTopRand ***************************************** * DETAILS OF AB INITIO CALCULATIONS * ***************************************** % abinitioCode 18 18 18 18 18 % ENDabinit % commandExecutable abinit < input >& out % EndExecutable 100 : ExternalPressure (GPa) 1 : whichCluster