************************************************ * * * * * metadise * * * * Minimum Energy Techniques Applied to * * Dislocation, Interface and Surface Energies * * * * version 5.59 * * * ************************************************ this version includes; parapocs style input buckingham potentials morse potentials spring potentials lennard jones potentials three body bonds four body bonds 2 D Parry sum Gaussian interaction potentials approximate Slater Kirkwood v der w pre-orientated cell input production of pre-orientated cells midas style setup conjugate gradients inc. chaos scan over surface prop, conv, conp and check for bulk point defects (two body potentials only) new stackgen to replace shiftcell new pldraw.out replacing need for pldraw film, for adding thin layer to substrate Harding approach for polar surfaces (alpha) molecular dynamics (alpha) produce input files for dlpoly step module for suggesting steps (non-polar) input coords can be dlpoly, xyz or vasp format random fluctuations can be added to region 1 diagonalise 2nd derivatives to infer ir binary counter and slice energies for stackgen phonon dispersion curves for 3d and 2d (not 1d yet) charge neutral defects for 3d Monte Carlo Surface Selection Nano particle generator Nano tube generators 10% speedup with ptab (potential tables) sendto to put basis into slab (for dlpoly) solvent keyword for bulk given more functionality match keyword in Meta, coincidence in pre-ori cells optic keyword, for shell relaxation if you have any problems with metadise please contact steve parker (s.c.parker@bath.ac.uk). Contributors: D.J. Cooke, M.J. Davies, D.M. Duffy, J.H. Harding, E.T. Kelsey, P.R. Kenway, A.S. Marmier, M.J. Norgett, P.M. Oliver, S.C. Parker, P.W. Tasker and G.W. Watson surface calc specified region 1.0000 1.0000 1.0000 1.0000 ## COMMENT ## #stack ## COMMENT ## # This cell is PRE-ORIENTATED! lattice vectors 0.00000 3.90818 0.00000 0.00000 0.00000 3.90818 3.90818 0.00000 0.00000 CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 Cartesian input number of species in unit cell = 8 SR CORE 0.00000 3.90818 3.90818 O CORE 0.00000 1.95409 1.95409 O SHEL 0.00000 1.95409 1.95409 TI CORE 1.95409 1.95409 1.95409 O CORE 1.95409 1.95409 3.90818 O SHEL 1.95409 1.95409 3.90818 O CORE 1.95409 3.90818 1.95409 O SHEL 1.95409 3.90818 1.95409 surflat number of species input to region 1 block1 = 80 SR CORE 0.00685 3.90818 3.90818 O CORE 0.02311 1.95409 1.95409 O SHEL 0.04028 1.95409 1.95409 TI CORE 1.95178 1.95409 1.95409 O CORE 1.95000 1.95409 3.90818 O SHEL 1.94992 1.95409 3.90818 O CORE 1.95000 3.90818 1.95409 O SHEL 1.94992 3.90818 1.95409 SR CORE 3.90829 0.00000 0.00000 number of species input to region 2 block 1 = 720 SR CORE 39.08179 0.00000 0.00000 O CORE 39.08179 1.95409 1.95409 O SHEL 39.08179 1.95409 1.95409 TI CORE 41.03587 1.95409 1.95409 O CORE 41.03587 1.95409 0.00000 O SHEL 41.03587 1.95409 0.00000 O CORE 41.03587 0.00000 1.95409 O SHEL 41.03587 0.00000 1.95409 SR CORE 42.98996 0.00000 0.00000 NO. OF DIFFERENT SPECIES = 4 LATTICE CONSTANT = 1.00000 ANGSTROMS PROPERTIES OF UNIT CELL COMPONENTS ELE TYPE CHARGE MASS INDEX SR SR CORE 2.00000 87.62000 38 TI TI CORE 4.00000 47.88000 22 O O CORE 0.84800 16.00000 8 ? O SHEL -2.84800 0.00000 107 POTENTIAL FORM V(R) = A * EXP(-R/RHO) - C/R**6 NO. OF POTENTIALS = 3 POTENTIAL CUTOFF = 15.00000 LATTICE UNITS TYPES A(eV) RHO(A) C(eV*A**5) RMIN(A) RMAX(A) SR O 1952.39000 0.33685 19.22000 0.50000 15.00000 TI O 4843.66000 0.26617 0.00000 0.50000 15.00000 O O 22764.30000 0.14900 27.88000 0.50000 15.00000 POTENTIAL FORM V(R) = K2 * R**2 + K4 * R**4 NO. OF POTENTIALS = 1 MAXIMUM CORE - SHELL SEPARATION = 0.50000 LATTICE UNITS TYPES K2( O O 318.05000 0.00000 surface calc specified region 10.0000 10.0000 100.0000 100.0000 Block 1: ions per unit cell = 8 **************************************************** * * * Previously generated extended defect * * No cell operations performed. * * * **************************************************** area of block 1 unit cell = 0.152739E+02 eta = 0.45352 real cutoff = 15.00000 block 1 scaled surface lattice vectors 0.00000 3.90818 0.00000 0.00000 0.00000 3.90818 recip cutoff = 0.53658 region sizes before defects addded Region 1a Region 1b Region 2a Region 2b size 10.0 10.0 90.0 90.0 species 80 0 720 0 entering output ,time elapsed = 0.046875 secs total vdw area = 63.66823 total flat area = 15.27385 total flat area (exc atom size) = 0.00000 roughness (flat=1.0) = 4.1 total solvent accessible area = 2671.83624 before minimisation car file is bef_o0001.car msi output file bef_o0001.msi before minimisation xyz file is bef_o0001.xyz before minimisation cif file is bef_o0001.cif before minimisation res file is bef_o0001.res relaxation file is rel_o0001.rel net dilatation vector = 0.00000 0.00000 0.00000 DIPOLE FOR REGION 2, BLOCK 2 IS 0.000000 CHARGE FOR REGION 2, BLOCK 2 IS 0.000000 DIPOLE FOR REGION 1, BLOCK 2 IS 0.000000 CHARGE FOR REGION 1, BLOCK 2 IS 0.000000 DIPOLE FOR REGION 1, BLOCK 1 IS -0.073925 CHARGE FOR REGION 1, BLOCK 1 IS 0.000000 DIPOLE FOR REGION 2, BLOCK 1 IS 0.000000 CHARGE FOR REGION 2, BLOCK 1 IS 0.000000 Miller 1 0 0 code 1 entering chaos ,time elapsed = 0.156250 secs ************************************************ * * * * * CHAOS * * * * * * * * version 2.0 * * * ************************************************ radius of crystal region established is 30.00000A **** NO SYMMETRY SPACE GROUP **** no symmetry chosen type CUBI for Oh and HEXA for D6h symmetries midas input data read ** accuracy (accsym) set to ---- 0.00005000 1 surface lattice vectors 0.00000 3.90818 0.00000 0.00000 0.00000 3.90818 number of components of unit cell = 800 defect origin 0.02311 1.95409 1.95409 number of vacancies = 2 co-ordinates type indices 0.02311 1.95409 1.95409 3 0.04028 1.95409 1.95409 4 coordinates of defects shifted to origin co-ordinates type indices 0.00000 0.00000 0.00000 3 co-ordinates type indices 0.01717 0.00000 0.00000 4 number of interstitials = 0 the lattice basis has been shifted and is now dexpressed relative to the defect origin. all lattice co-ordinates now have this particular origin idcrd,idlhd,idmfm,idclss,ncrd,nvar,nclss 96001 96001 96001 96001 7914 23737 7912 class list of vacancies class coordinates type 1st no. class vrbl variable values class list of interstitials class coordinates type 1st no. class vrbl variable values class list of crystal region entering run ,time elapsed = 0.171875 secs ******************************************* ******************************************* ******************************************* **** CALCULATED PROPERTIES OF BLOCK 1 *** note: for defects in bulk calc. use: DEFECT BULK1 NUMBER OF COMPONENTS OF DEFECT UNIT CELL = 8 COMPONENT ATOMS, IONS, CORES OR SHELLS IN UNIT CELL CO-ORDINATES TYPE INDICES SR CORE 0.00000 3.90818 3.90818 1 O CORE 0.00000 1.95409 1.95409 3 O SHEL 0.00000 1.95409 1.95409 4 TI CORE 1.95409 1.95409 1.95409 2 O CORE 1.95409 1.95409 3.90818 3 O SHEL 1.95409 1.95409 3.90818 4 O CORE 1.95409 3.90818 1.95409 3 O SHEL 1.95409 3.90818 1.95409 4 ******************************************* ******************************************* ******************************************* warning type 1 has been identified in shlsrt as being a point ion warning type 2 has been identified in shlsrt as being a point ion warning potential problems with shells!! the hydrostatic pressure is -0.68692E-05 kbars ** lattice energy = -158.64649 ev ** the component terms of the lattice energy are: three body = 0.00000 and four body = 0.00000 eV madelung energy sht.range energy type -39.69859 5.86438 1 20.17131 0.00000 3 -67.74517 7.61367 4 -182.42015 18.84192 2 20.17131 0.00000 3 -67.74517 7.61367 4 20.17131 0.00000 3 -67.74517 7.61367 4 dipole contribution= 0.00000 eV (not included) ** 0 iterations for completion ** interplanar spacing is 3.9082lattice units 1 elastic constant tensor - 10**11 dyne/cm**2 56.65545 17.65141 17.65141 0.00000 0.00000 0.00000 17.65141 56.65545 17.65141 0.00000 0.00000 0.00000 17.65141 17.65141 56.65545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 17.65141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 17.65141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 17.65141 internal basis strains 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 bulk lattice strains 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 static dielectric constant 5.15579 0.00000 0.00000 0.00000 5.15579 0.00000 0.00000 0.00000 5.15579 high frequency dielectric constant 1.23111 0.00000 0.00000 0.00000 1.23111 0.00000 0.00000 0.00000 1.23111 before minimisation files begin bf_co0001.car CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 after minimisation files begin af_co0001.car CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 P1 1 1 1 x,y,z,0,0,0 orthogonal coordinate system defined such that x is parallel to a, z is parallel to reciprocal c, y is orthogonal to x and z and forms a right handed set lattice vectors 0.39081774E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39081774E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39081774E+01 transformation matrices 0.39081774E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39081774E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39081774E+01 0.25587375E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25587375E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25587375E+00 CORRESPONDING LENGTHS AND ANGLES AS FOLLOWS in ANGS and DEGREES 3.9081774 3.9081774 3.9081774 90.0000 90.0000 90.0000 new fractional coordinates before minimisation after minimisation SR CORE 0.00000 1.00000 1.00000 1.00000 1.00000 0.00000 O CORE 0.00000 0.50000 0.50000 0.50000 0.50000 0.00000 O SHEL 0.00000 0.50000 0.50000 0.50000 0.50000 0.00000 TI CORE 0.50000 0.50000 0.50000 0.50000 0.50000 0.50000 O CORE 0.50000 0.50000 1.00000 0.50000 1.00000 0.50000 O SHEL 0.50000 0.50000 1.00000 0.50000 1.00000 0.50000 O CORE 0.50000 1.00000 0.50000 1.00000 0.50000 0.50000 O SHEL 0.50000 1.00000 0.50000 1.00000 0.50000 0.50000 debug: subroutine resym overidden - cartesian output selected region i contains a total of 410 ions of which 0 are interstitials these ions constitute 653 classes and describe a radius of 12.65977 crystal units n.b. the total crystal region radius is 30.00005 the initial region iia contains 4537 ion,these constitute 7240 classes the new region iia radius is 29.89186 crystal units mfcvac,mfcint,mfcrgn,mfcrlt,mlcvac,mlcint,mlcrgn, mlcrlt elc0 = 936.04466 evc0 = 0.66903 elf0 = -112.36836 evf0 = -0.00325 inner radii for volume integral are 390.79464 -1.97035 volume, surface and total -0.00344 -0.08367 -0.04355 ***** the total defect energy after 1 iterations is 35.22041 ev. component terms of the defect energy total vacancy energy = 35.84759 ev. coulomb energy = 41.18838 ev. short range energy = -5.34079 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = -0.62718 ev. coulomb deformation energy = 0.00000 ev. short range deformation energy = 0.00000 ev. region iia deformation energy = 0.00000 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 2 iterations is 23.21022 ev. component terms of the defect energy total vacancy energy = 13.11971 ev. coulomb energy = 15.38615 ev. short range energy = -2.26644 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 10.09051 ev. coulomb deformation energy = 4.67984 ev. short range deformation energy = 5.45225 ev. region iia deformation energy = 0.58559 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 3 iterations is 23.03236 ev. component terms of the defect energy total vacancy energy = 10.90202 ev. coulomb energy = 13.11194 ev. short range energy = -2.20992 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.13034 ev. coulomb deformation energy = 11.32354 ev. short range deformation energy = 0.82446 ev. region iia deformation energy = 0.60951 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 4 iterations is 23.00037 ev. component terms of the defect energy total vacancy energy = 11.46319 ev. coulomb energy = 13.68800 ev. short range energy = -2.22481 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 11.53718 ev. coulomb deformation energy = 9.63180 ev. short range deformation energy = 1.92900 ev. region iia deformation energy = 0.60356 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 5 iterations is 22.98391 ev. component terms of the defect energy total vacancy energy = 10.70368 ev. coulomb energy = 12.91728 ev. short range energy = -2.21360 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.28023 ev. coulomb deformation energy = 11.37298 ev. short range deformation energy = 0.92291 ev. region iia deformation energy = 0.61151 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 6 iterations is 22.97653 ev. component terms of the defect energy total vacancy energy = 10.93191 ev. coulomb energy = 13.14732 ev. short range energy = -2.21541 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.04463 ev. coulomb deformation energy = 10.85475 ev. short range deformation energy = 1.20792 ev. region iia deformation energy = 0.60913 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 7 iterations is 22.97486 ev. component terms of the defect energy total vacancy energy = 10.80517 ev. coulomb energy = 12.99379 ev. short range energy = -2.18862 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.16969 ev. coulomb deformation energy = 11.19838 ev. short range deformation energy = 0.98976 ev. region iia deformation energy = 0.60873 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 8 iterations is 22.97473 ev. component terms of the defect energy total vacancy energy = 10.84271 ev. coulomb energy = 13.03924 ev. short range energy = -2.19653 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.13202 ev. coulomb deformation energy = 11.09668 ev. short range deformation energy = 1.05368 ev. region iia deformation energy = 0.60885 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 9 iterations is 22.97379 ev. component terms of the defect energy total vacancy energy = 10.83301 ev. coulomb energy = 13.04044 ev. short range energy = -2.20743 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.14078 ev. coulomb deformation energy = 11.18178 ev. short range deformation energy = 0.97811 ev. region iia deformation energy = 0.60807 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 10 iterations is 22.97401 ev. component terms of the defect energy total vacancy energy = 10.83607 ev. coulomb energy = 13.04004 ev. short range energy = -2.20397 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.13794 ev. coulomb deformation energy = 11.15497 ev. short range deformation energy = 1.00184 ev. region iia deformation energy = 0.60831 ev. region iib deformation energy = -0.62718 ev. ***** the total defect energy after 11 iterations is 22.97381 ev. component terms of the defect energy total vacancy energy = 10.84346 ev. coulomb energy = 13.04725 ev. short range energy = -2.20379 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.13035 ev. coulomb deformation energy = 11.14586 ev. short range deformation energy = 1.00353 ev. region iia deformation energy = 0.60813 ev. region iib deformation energy = -0.62718 ev. **************************** * * * valid minimisation * * * **************************** ******************************************* ******************************************* ** ** ** ** ** final defect energy ** ** ** ** 12 iterations for completion ** ** ** ** defect energy = 22.97385 ev ** ** ** ** ** ******************************************* ******************************************* component terms of the defect energy total vacancy energy = 10.84308 ev. coulomb energy = 13.04672 ev. short range energy = -2.20364 ev. total interstitial energy = 0.00000 ev. coulomb energy = 0.00000 ev. short range energy = 0.00000 ev. total lattice deformation energy = 12.13077 ev. coulomb deformation energy = 11.14109 ev. short range deformation energy = 1.00868 ev. region iia deformation energy = 0.60818 ev. region iib deformation energy = -0.62718 ev. chaos car file is def_o0001.car chaos car file is chs_o0001.xyz dipole output file dipole__o0001.chs charge output file charges_o0001.chs Chaos res file is chs_o0001.res leaving run&chaos ,time elapsed = 144.015625 secs Final res file is fin_o0001.res ## COMMENT ## #stack ## COMMENT ## # This cell is PRE-ORIENTATED! Debug Info: If problems see following: metamaster ********************************* * * * Metadise 5.59 has completed * * * *********************************