37 lines
1.4 KiB
Plaintext
37 lines
1.4 KiB
Plaintext
########################
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Procedure melting
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########################
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PARAMETERS SIMULATIONS
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Random number seed = 4091
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Step for each run = 50000
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Writing is for each = 1000
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DETAILS OF THERMALIZATION FOR 5000 STEPS
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DETAILS OF THERMALIZATION AT 307.00000000000000 (k)
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PROCEDURE DETAILS
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#####################################
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MELTING PROCESS:
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FROM T_init(K)= 307.00000000000000
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UP TO T(K)= 1200.0000000000000
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CHANGING T OF = 100.00000000000000 (k) EACH 50000 STEPS
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########################
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INFORMATION on the SYSTEM
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########################
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INITIAL COMPOSITION:
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79 ATOMS OF Ag AND 0 OF Ag
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T = 307.00000000000000 (k)AND vargau= 1.8811862729788730E-003
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In energy.out FILE_OUTPUT for energy WHERE there are:
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tempo,ener,etot,ecin,edelta,emedia,tpar
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In depo.out FILE_OUTPUT for deposited atoms only for growth
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########################
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DEFINITION OF POTENTIAL PARAMETERS:
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KIND OF POTENTIAL:rgl
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########################
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RGL POTENTIAL PARAMETERS FOR:
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Metal
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Lattice constant, arete = 4.08708
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T2M quantity = 0.00007
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Potential parameters: A qsi p q ecoh
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Me Ag 0.1030887 1.1895435 10.8500000 3.1800000 2.9500000
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IN MAIN 79 79 79 79 79 79
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IN MAIN: number of position-output file 400
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