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 33
AtomConfig
Mn 1.512 0.8749977401 0.8749977001 0.8749996701
Mn 1.512 0.1250012098 0.1250015799 0.1250014398
Mn 1.512 0.5308713315 0.3544680715 0.5448782493
Mn 1.512 0.7687361593 0.1486297125 0.0195775800
Mn 1.512 0.0403878596 0.7987560755 0.6933603169
Mn 1.512 0.3068459701 0.1602199591 0.8168518873
Mn 1.512 0.8296698680 0.2614719562 0.5591671600
Mn 1.512 0.9224578114 0.7484359735 0.9634072580
Mn 1.512 0.9857855495 0.0977304453 0.5555934075
Mn 1.512 0.8583999522 0.1279971335 0.2478223109
Mn 1.512 0.1495791437 0.9766679467 0.8581795035
Mn 1.512 0.4229156624 0.9435374546 0.0339987930
Mn 1.512 0.4177140665 0.5203162085 0.9545160811
Mn 1.512 0.5517753547 0.6883861621 0.7062269560
Mn 1.512 0.5564488613 0.2360116068 0.6470746643
Mn 1.512 0.3838831072 0.9233821504 0.2838024326
Mn 1.512 0.8674848074 0.8171586570 0.9855488879
Mn 1.512 0.1201582756 0.5001387706 0.8323167371
Mn 1.512 0.7474000746 0.5530540364 0.1791891773
Cr 1.708 0.4999992800 0.4999994600 0.4999998200
Cr 1.708 0.4999993800 0.4999995000 0.0000014100
Cr 1.708 0.9999978900 0.5000002600 0.5000009100
Cr 1.708 0.4999993400 0.9999988100 0.5000009900
Cr 1.708 0.5841421078 0.6764056020 0.3489525464
Cr 1.708 0.8454475560 0.4370744268 0.9098906414
O -1.132 0.2634749112 0.2634745213 0.2634737433
O -1.132 0.7365267282 0.7365262686 0.2904221567
O -1.132 0.2904242136 0.7365267299 0.7365249883
O -1.132 0.7365267098 0.2904231733 0.7365255184
O -1.132 0.7095782364 0.2634743702 0.2634732516
O -1.132 0.2634745903 0.7095777167 0.2634733716
O -1.132 0.2634744617 0.2634740014 0.7095773633
O -1.132 0.7365263088 0.7365258886 0.7365253768
SupercellExpansion 2 2 2
ChopLevel 8
RGFindFactor 3
OutputPrefix CCS02_formalcharge_MnCr2O4_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 2
==========================================================================================================================================================
kind=oxidation=random_pickup=random_pickup_trial=[[[to_which(kind;"vac"->delete)=to_which(oxidation)=to_which(number)]]]
==========================================================================================================================================================
Mn 1.512 152 1 Ni 1.300 19 vac 0 -17
Cr 1.708 48 1 Ni 1.300 19 vac 0 -2
==========================================================================================================================================================
NEnergyTableLine(if-1,auto) 1
==========================================================================================================================================================
-1000000000000000000000000000 0 X
==========================================================================================================================================================
Tips on SWAP: "STOPSWAP.txt" created during swap() will abort swap() in the middle of swap().