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 0.5006827095 0.9742986690 0.0377301071
Mn 1.512 0.1299100547 0.3982889584 0.0425242619
Mn 1.512 0.7052695107 0.4646666797 0.6528860189
Mn 1.512 0.0553201009 0.7649355669 0.2720734641
Mn 1.512 0.7387116187 0.5261754349 0.4305351402
Mn 1.512 0.0041010412 0.9262001319 0.6456160255
Mn 1.512 0.8685405598 0.5611891321 0.9057427439
Mn 1.512 0.8182973991 0.1243870659 0.5734172187
Mn 1.512 0.4231941707 0.6244262977 0.7327849156
Mn 1.512 0.9160763383 0.4950185681 0.7770744002
Mn 1.512 0.2894446949 0.6969871166 0.2624681626
Mn 1.512 0.3024084923 0.5795306482 0.1716047293
Mn 1.512 0.1606859742 0.6491691874 0.5865320231
Mn 1.512 0.8437118576 0.2651908711 0.0629704139
Mn 1.512 0.3437456732 0.3335300672 0.6398386884
Mn 1.512 0.7688354933 0.8181351502 0.3974687040
Mn 1.512 0.2565078597 0.1275977218 0.5349106060
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 0.4668261849 0.9476891123 0.8109096106
Cr 1.708 0.9578256779 0.1761687240 0.8677450283
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().