$: $Date: 2002/01/04 23:31:59 $ $Log: namelist,v $ Revision 1.2 2002/01/04 23:31:59 baskes added shear, sheardot, mode 8 Revision 1.1 2001/09/17 16:41:15 baskes Initial revision Revision 1.2 2000/09/21 15:30:27 baskes *** empty log message *** c******************************************************************* c namelist definitions c c prntcard c ipinter(=0) =1, print out f(rho), z(r), and rho(r) c =0, no print c ipatoms(=3) =+-3, print out atom positions beginning and end c =+-2, print out at end only c =+-1 at beginning only c =0, none c negative values give less information c positive values give more information c ipitera(=-1) abs(ipitera) is base for iteration output in routine c output c also used by minimizer: (ipitera.lt.0) prints out less c ipscree(=0) =0, no print c =atom number, print out screening information c >natoms, print out for all atoms c iconst(=0) =0 do not list the constaints on individual atoms c =1 list individual atomic constraints (see fixcard) c sortp(=.false.) =.true. sort the order in which the atoms are printed c =.false. print atoms in the order of their number c nminp,nmaxp(1,10000) c xminp,xmaxp(+-e6) c yminp,ymaxp(+-e6) print atoms only within these bounds c zminp,zmaxp(+-e6) c c typep(=0) print atoms only of the specified type c printf(='dynprint') name of the file to receive the program printout c rstrtf(=none) name of the file to receive restart information c if not specified or 'none', no restart file will be c produced c conff(=none) name of the file to receive the intermediate c configurations c if not specified or 'none', no configuration file will be c produced c forcef(=none) name of file to receive forces c if not specified or 'none', no force file will be c produced c iconf(=1) what to put in configuration file c =1, positions and types c =2, positions, velocities and types c =3, positions, types and local stress tensor c =-3, positions, types and full local stress tensor c =4, positions, velocities, types and energy c =5, positions, types, rhobar,rho0,rhol^2 c =6, positions, velocities, types, local stress tensor c =-6, positions, velocities, types, full local stress tensor c headcard c header(=blank) string up to 80 characters describing the run c c FOR EAM ONLY c funccard (define files containing the interaction functions) c funcfl(i)(=none) c the name of the file containing the interactions c for particle type i. name has a maximum length c of 80 characters. c setfl(i)(=none) c the name of the file containing a function set c (the cross interaction need not be the geometric mean) c c FOR MEAM ONLY c meacard (define files containing the interaction functions) c c meafile(='none') c name of file that contains meacard namelist data c ='none' data comes from input file c ntypes(=1) number of atom types c enames list of element names (ntypes of them) c kodes(='library') list of locations of data for each element c ='library' read data from library file c otherwise data read from input file c meamf=('meamf') c name of library file c nn(='.false.') ='.false.' first neighbor MEAM c ='.true.' second neighbor MEAM (sets itable=1) c itable(=0) =0, phi calculated directly c =1, phi put into table c data for element that is necessary if library file not used c lattces, esubs, alats, alphas, asubs, betas, ts, deltas, zs, rozros c data for alloys c default values for res, alphas, esubs are calculated c all reference phase structure c res nearest neighbor distance in reference structure (Angstroms) c or rz0(=1) scaling for res based on default c alphas alpha value for reference phase c or alpha0(=1) scaling for alpha based on default c esubs formation energy of reference phase (eV) c or deltas(=0) deviation of formation energy of reference phase (eV) c rcut cutoff distance (Angstroms) c frcut(=0.9)start of cutoff at rcut*sqrt(frcut) c cmin(=2.) angular screening factor c cmax(=2.8) angular screening factor c noscr(=0) =0 angular screening c =1 no angular screening c legend(=0) determines form of electron density 3rd term c =0.6 Legendre polynomial c =0 cos^3 c repuls(=0) short range repulsion in UES c attrac(=0) short range attraction in UES c ialloy(=0) =0 t_bar=sum(t rho_0)/sum(rho_0) c =1 t_bar=sum(t rho_0)/sum(t^2 rho_0) c c initcard (determines how the run is initialized) c initf(='none') c name of a file containing initial particle positions and c velocities. this is the default starting configuraion c if specified. if not given or 'none', the default is to c generate positions and velocities c genvel(=.false.) c .true. implies that the velocities are to be c generated in accord with the temperature specified c in velcard. (the generated velocities will c replace restart values.) c genlat(=.false.) c .true. implies that the particle positions are c to be generated (will supersede restart values.) c gendis(=.false.) c .true. generates small random displacements c use to help break symmetry to knock minimizer c off of unstable extremum c dismag(=0.1) c magnitude of the random displacements (if gendis=.true.) c sort(=.false.) .true. sort the particle list by position c c scale(=1.) c scales the initial lattice by the values in the array c scale. If only scale(1) is set, this will apply to c all directions c shear(=0) c shears the lattice in xz c sheardot(=0) c constant shear rate (1/ps) in x direction due to z position c this is a boundary condition only c default: no restart and generation of velocities and positions c rstart uses previously saved positions and velocities unless c genvel and/or genlat specifically set to .true. c sort if generated own lattice, no sort if restarted c c latcard (determines the lattice if genlat=.true.) c lattype lattice type: if not defined, use lattype of first atom type c if defined but not recognized, use fcc c avec,bvec,cvec primitive lattice vectors c if vec's defined, overrides lattype c alat(=3.52) lattice constant c xrot,yrot,zrot rotated axes (default, no rotation) c perub(3) upper bounds of the periodic cell (default is 1000.) c perlb(3) lower bounds of the periodic cell (default is -1000.) c xbound(2) lower and upper bounds on x of region to contain particles c default is to fill periodic bounds c ybound(2) lower and upper bounds on y of region to contain particles c default is to fill periodic bounds c zbound(2) lower and upper bounds on z of region to contain particles c default is to fill periodic bounds c aperub like perub, perlb except in units of alat c aperlb c axbnd(2) like xbound except in units of alat c aybnd(2) c azbnd(2) c c velcard (determines the velocities used, if genvel=.true.) c temp temperature of the boltzman distribution of particles c iseed seed for random number generator (8-digit integer) c icm(.false.) =.t. set CM velocity each timestep c c bndcard (determines the type of boundary conditions used) c ibdtyp(=1) c =1, fixed periodic bounds (non-periodic: set large periods) c =2, dynamic periodic lengths in x, y and z directions c dpress(=0.0) c desired pressure in bar (ibdtyp=2) c bndmas(3 values)(=100.) c mass of the periodic lengths c bnddrg(3 values)(=sqrt(7.5*perlen/bndmas)) c viscous drag coefficient for the periodic lengths c idynper(3 values)(=1) c determines which periodic lengths are allowed to change c only applies to ibdtyp=2 c 0 fixed periodic length c 1 change periodic length to give dpress or dstress c 2 change periodic length at rate bndvel c - at end of restart file (A/ps) c any values =-1 are forced to maintain symmetry c dstress(3 values)(=0.) c externally applied diagonal stress (units of bar) c c neicard (neighbor method information) c nmeth(=2) neighbor finding method c =1, original neighbor procedure (best for small natoms) c =2, save list of neighbor indexes (best for large natoms) c =-2, linked list (use for natoms> 2000) c =3, has problems, don't use it c dradn(=0.1*(radius of interaction)) c width of the buffer region for the neighbor list (nmeth=2) c c defcard (defects) c pos new position of the defect atom c delpos change in the position of the defect atom c (pos takes precedence over delpos) c vel velocity of the defect atom c (if not specified, set to 0) c newtype new type of the defect atom c specify type=0 to delete an atom c defaults to type 1 if not specified c type equivalent to newtype (for upward compatibility) c oldtype only atoms of initial type oldtype will be affected c num(1 or 2 values) c number of the defect atom or a range of atoms to be affected c (use 0 to add an atom) c xmin,xmax region in which atoms are to be changed c ymin,ymax defaults to (-/+ 9999.) c zmin,zmax specification by number takes precedence over specification c by region c (note: provide one defcard for each defect desired as well c a blank defcard to end the defect list) c c fixcard (fix atom positions or add extra forces) c mode =0 no constraints (default for all atoms) c =1 constrain to a plane (remove 1 degree of freedom) c =2 constrain to a line (remove 2 degrees of freedom) c =3 constrain to a point (remove 3 degrees of freedom) c =4 add a force and/or force rate c =5 add a fixed displacement rate c =6 add a fixed strain rate c =7 add a circumferential strain rate c =8 add a strain rate as below c =9 add a radial force for cylinder c =10 add a radial force c vector specifies the direction for modes 1 and 2 c is the applied force(eV/A) for mode 4 c is the displacement rate(A/ps) for mode 5 c v_x=vector_x c v_y=vector_y c v_z=vector_z c is the strain rate(1/ps) for mode 6 c v_x=x*vector_x c v_y=y*vector_y c v_z=z*vector_z c is the strain rate (1/ps) for mode 7 c v_x=y*vector_x c v_y=x*vector_y c v_z= vector_z c is the strain rate (1/ps) for mode 8 c v_x=y*vector_x c v_z=x*vector_z c v_y= vector_y c is the applied force (eV/A) for mode 9 c f_x=x/r*vector_x c f_y=y/r*vector_y c f_z= vector_z c is the applied force (eV/A) for mode 10 c f_x=x/r*vector_x c f_y=y/r*vector_y c f_z=z/r*vector_z c dvecdt the time derivative of the applied force vector (mode 4,9,10) c or =0 if the vector is applied and =1 otherwise c (mode 5,6,7,8) c num atom number(s) to apply the constraints to c (either a single number or a range, i.e. 1,5) c xmin,xmax limits of constrained atoms if not determined by atom number c ymin,ymax (default is -9999,9999) c zmin,zmax c type type of atoms in region to be constrained (default all types) c type,pos,vel,num type, position, velocity, and number on list c (note: provide one fixcard for each constraint desired as well c a blank fixcard to end to the constraint list) c c tmpcard (determines temperature control) c c ifxtmp(=0) c =0, temperature not controlled (constant energy) c =1, temperature fixed by standard drag c =2, Hoover drag c =3, Langevin control c =4, Hugoniostat c follow(=.false.) c =.true., follow the atoms, even if they later move out of c region (see regcard) c =.false., apply controls only to atoms in the defined regions c at each time step (see regcard) c c regcard (defines regions for temperature control) c destmp desired temperature when using temperature control c itemp(=1,1,1) c determines degree of freedom (x,y,z) for temperature control c =0, degree of freedom not controlled c =1, degree of freedom controlled c q temperature control equilibration constant c or for ifxtmp=4, Hugoniot control c value depends on type of temperature control c defaults = (1730,40,0.1,1.) for ifxtmp=(1,2,3,4), respectively c tmptim approximate equilibration time (in lieu of q for ifxtmp<4) c vcm(=0,0,0) center of mass velocity of region; must set icm=.t. c for ifxtmp=4 c e0 initial internal energy per atom c v0 initial volume per atom c pzz initial pressure (eV/angstrom^3) c c avecard c eqtim equilibration time before computing averages c ncalcacf(=1) 1 - no acf calculated c 0 - acf calculated c nbuff is the number of buffers with acfs being calculated controls c also time spacing by c nval/nbuff=timesteps for decay in acf c nval is the total length of the acf desired (in timesteps) c nlimitacf is the number of acfs required for good statistics between c 500 and 1000 is good c A file is generated named AcfData.txt and it will have the normalized c vacf (Diffusion Coefficient cm^2/s) for each element in the system, c stress-acf (Viscosity mPa-s), energy-acf (Thermal conductivity W/m/K). c Printed at the end of the acfs starting with "acf integrals". c c intcard (integration parameters) c inte(=1) integrator choice c 2 - energy only c 1 - nordsieck integrator c 0 - slatec (deabm) integrator (not available) c -1 - minimize the energy (va08a) c dt(=0.001) c time steps used by nordsieck (picoseconds, inte=1) c tottim(=0.1) c total time to be integrated (picoseconds, inte=1) c outtim(=0.05) c time interval for intermediate output (picoseconds, inte=1) c iaccur(=0) accuracy of intermediate energy and pressure output c 1 - accuracy assured (extra call to force at each outtim) c 0 - lower accuracy c tol(=1.e-3) error tolerance used by deabm (inte=0) c or the negative of that used by va08a c nfmax(=1000) c maximum number of iterations (inte=0) c stmax(=0.05*alat) largest stepsize allowed during minimization c accbnd(=1000.,400.) c bounds on maximum acceleration allowed for automatic c change in dt c first number determines when dt will be decreased c second number allows for dt to be increased back c c continue (** optional **) c contin =.true. perform a continuation run (default) c =.false. stop execution c lastconf =.true. start the continuation run with the last c configuration of the previous run (default) c c inclusion of the continue namelist card provides for a continuation c of the job with different boundary conditions, defects and/or c constraints. (constraints accumulate for each continuation) this c card must be followed by a bndcard, one or more defcards, and c one or more fixcards. The restart and configuration files c (if any) will be rewound and overwritten but the print file c will contain a record of all jobs run. c c*****************************************************************************