======================================= | OUTPUT OF PROGRAM "STATICS" | | --------------------------- | | (Yuri Mishin, Feb.-March 1996) | | [revised in June 1998] | ======================================= For comments, suggestions and bugs contact mishin@vt.edu REMEMBER: in this program the energy is measured in eV, distances in Angstroems, forces in eV/Angstroem, planar defect energy in eV/Angstroem^2 CHEMICAL ELEMENTS: TYPE ELEMENT 1 Fe 2 Fe THE FOLLOWING POTENTIAL FILES ARE USED: pfe-1.dat palni.dat pni_m.dat ffe-1.dat for021.dat Ffe-1.dat frni.dat CUT-OFF RADIUS OF ATOMIC INTERACTION: 5.8037 INITIAL CONFIGURATION IS GENERATED BY 'CRYSTAL' USING FILE: crystal.gen PRIMITIVE TRANSLATION VECTORS: 3.51500 0.00000 0.00000 0.00000 3.51500 0.00000 0.00000 0.00000 3.51500 NUMBER OF BASIS ATOMS = 4 COORDINATES ELEMENT 0.000000 0.000000 0.000000 Fe 1.757500 1.757500 0.000000 Fe 1.757500 0.000000 1.757500 Fe 0.000000 1.757500 1.757500 Fe EDGE VECTORS OF THE SIMULATION BLOCK: 1.00000 1.00000 -2.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 0.00000 NUMBER OF PLANES BEFORE LATTICE REPEATS IN BLOCK DIRECTIONS: 6 3 2 RADIUS OF SEARCH = 7.0000 OUTER BLOCK IS 16 BY 69 BY 8 BUFFER THICKNESS 5 BY 4 BY 3 INNER BLOCK IS 6 BY 50 BY 2 DIMENSIONS OF THE INNER BLOCK: 8.60996 101.46931 4.97096 CYCLIC BOUNDARY IN X DIRECTION CYCLIC BOUNDARY IN Z DIRECTION THE PERFECT LATTICE BLOCK CONTAINS: TOTAL NUMBER OF ATOMS: NTOT = 552 NUMBER OF FREE ATOMS: NFREE = 400 NUMBER OF BUFFER ATOMS: 64 NUMBER OF FIXED ATOMS: 88 --------------------------------------------------- COHESIVE ENERGY OF THE PERFECT LATTICE: -4.195965 ELECTRON DENSITY IN THE PERFECT LATTICE: LCO ELEMENT EL. DENSITY 1 Fe 1.036001 2 Fe 1.036001 3 Fe 1.036001 4 Fe 1.036001 -------------------------------------------------- LATTICE DEFECTS ARE GENERATED USING FILE: crystal.def A PLANAR DEFECT (in X-Z plane) HAS BEEN CREATED BY RIGID-BODY DISPLACEMENT OF THE UPPPER GRAIN BY VECTOR: 0.00000 10.00000 0.00000 THE LINK CELL MAP IS 1 by 20 by 1 CONSTRUCTING TABLE OF NEIGHBOURS MAXIMUM NUMBER OF NEIGHBOURS IS 134 INITIAL ENERGY OF THE DEFECTED BLOCK: -0.1934429D+04 CRACK INFORMATION IS READ FROM FILE: crystal.crack N K_I ENERGY CRACK TIP POSITION NF 1 0.0000D+00 0.1214505D+02 X =-0.1000D+11 Y = 0.0000D+00 0 *** THE MINIMIZATION ALGORITHM SAFELY CONVERGED *** Congratulations !!! TOTAL NUMBER OF INTERATONS MADE: 44 TOTAL NUMBER OF FUNCTION CALLS: 90 MAXIMUM ATOMIC DISPLACEMENT DUE TO RELAXATION: 0.31403 MAXIMUM FORCE AFTER RELAXATION: 0.000657 ---------------------------------------------------- MINIMUM ENERGY OF THE BLOCK: -0.1934783D+04 SPECIFIC ENERGY OF THE PLANAR DEFECT: 0.2837644D+00 ---------------------------------------------------- THE FINAL CONFIGURATION HAS BEEN SAVED IN FILE: fevac.xyz ... END OF OUTPUT.