****************************************** * TYPE OF RUN AND SYSTEM * ****************************************** USPEX : calculationMethod (USPEX, VCNEB, META) -200 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1) 2.0 : thicknessS 1 : AutoFrac % vacuumSize 8 9 10 12 % endVacuumSize % optType 1 % EndOptType % numSpecies 8 % EndNumSpecies % atomType Si % EndAtomType ****************************************** * POPULATION * ****************************************** 20 : populationSize 20 : initialPopSize 40 : numGenerations 8 : stopCrit 0 : reoptOld ****************************************** * VARIATION OPERATORS * ****************************************** 0.50 : fracGene 0.30 : fracRand 0.00 : fracPerm 0.00 : fracLatMut 0.20 : fracAtomsMut ***************************************** * DETAILS OF AB INITIO CALCULATIONS * ***************************************** % abinitioCode 1 1 1 1 1 % ENDabinit % KresolStart 0.12 0.10 0.08 0.06 0.05 % Kresolend % commandExecutable mpirun vasp_std > log % EndExecutable 10 : numParallelCalcs (how many parallel calculations shall be performed) 1 : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)