vec_a 5.1772941000 -0.0000187500 2.9890980400
vec_b 1.7257584000 4.8811995300 2.9890978900
vec_c -0.0000216800 -0.0000152300 5.9782343500
NAtomConfig 14
AtomConfig
M 0.000 0.8749977401 0.8749977001 0.8749996701
M 0.000 0.1250012098 0.1250015799 0.1250014398
M 0.000 0.4999992800 0.4999994600 0.4999998200
M 0.000 0.4999993800 0.4999995000 0.0000014100
M 0.000 0.9999978900 0.5000002600 0.5000009100
M 0.000 0.4999993400 0.9999988100 0.5000009900
O -2.000 0.2634749112 0.2634745213 0.2634737433
O -2.000 0.7365267282 0.7365262686 0.2904221567
O -2.000 0.2904242136 0.7365267299 0.7365249883
O -2.000 0.7365267098 0.2904231733 0.7365255184
O -2.000 0.7095782364 0.2634743702 0.2634732516
O -2.000 0.2634745903 0.7095777167 0.2634733716
O -2.000 0.2634744617 0.2634740014 0.7095773633
O -2.000 0.7365263088 0.7365258886 0.7365253768
SupercellExpansion 2 2 2
ChopLevel 8
RGFindFactor 1
OutputPrefix M6O8_spinel_recovery_001
verbose(Yes1No0) 0
CreateRecipeStrictMode(Yes1No0) 0
PrintTheStablestUnstablest(Yes1No0) 1
RunningIndexDelta(Negative:TargetCPUTimeInSec) -600
RunningIndexMonitor(No-1) 10000
Swap(NotSteepest2Yes1No0;For_PrintTheStablestUnstablest=1_Only) 1
MaxSwap(NoLimit-1) 100
RestartRecipeFilename(IfNo;none) none
==========================================================================================================================================================
NRecipe 1
==========================================================================================================================================================
kind=oxidation=random_pickup=random_pickup_trial=[[[to_which(kind;"vac"->delete)=to_which(oxidation)=to_which(number)]]]
==========================================================================================================================================================
M 0.000 48 1 Mn 2.000 16 Cr 3.000 32
==========================================================================================================================================================
NEnergyTableLine(if-1,auto) 1
==========================================================================================================================================================
-1000000000000000000000000000 0 X
==========================================================================================================================================================
Tips on SWAP: "STOPSWAP.txt" created during swap() will abort swap() in the middle of swap().