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Flow of input and output files

Each program is started with (at least) one command line argument, e.g.

programX programX.def
in which the arguments specifies a filename, in which FORTRAN I/O units are connected to unix filenames. (See examples at specific programs). These ``def``-files  are generated automatically when the standard WIEN97 scripts x, init_lapw or run_lapw are used, but may be tailored by hand for special applications. Using the option
x program -d
a def-file can be created without running the program. In addition each program reads/writes the following files:

case.struct
a ``master`` input file, which is described below (Section 4.3)
case.inX
a specific input file, where X labels the program (see def-files for each program in chapter 6).
case.outputX
an output file

The programs of the SCF cycle (see figure 4.1) write the following files:


  
Figure 4.1: Data flow during a SCF cycle (programX.def, case.struct, case.inX, case.outputX and optional files are omitted)

case.scfX
a file containing only the most significant output (see description below).
program.error
error report file, should be empty after successful completion of a program (see chapter 6)

The following tables describe input and output files for the initialization programs nn, kgen, symmetry,dstart,lstart (table 4.1), the utility programs tetra, spaghetti, lapw3, lapw5, xspec, optic, joint, kram, optimize and mini (table 4.2) as well as for a SCF cycle of a non-spin-polarized case (table 4.2). Optional input and output files are used only if present in the respective case subdirectory or requested/generated by an input switch. The connection between FORTRAN units and filenames are defined in the respective programX.def files. The data flow is illustrated in Fig. 4.1.


 
Table 4.1: Input and output files of init programs
program needs generates
  necessary optional necessary optional
NN nn.def   case.outputnn case.struct_nn
  case.struct      
LSTART lstart.def   case.outputst case.rspup
  case.struct   case.rsp case.rspdn
  case.inst   case.in0_st case.vsp_st
      case.in1_st case.vspdn_st
      case.in2_st case.sigma
      case.inc_st  
      case.inm_st  
      case.inm_restart  
SYMMETRY symmetry.def   case.outputs case.struct_st
  case.struct case.in2_st case.in2_st  
KGEN kgen.def   case.outputkgen  
  case.struct   case.klist  
      case.kgen  
DSTART dstart.def   case.outputd  
  case.struct   case.clmsum(up)  
  case.rsp(up)   dstart.error  
  case.in1      
  case.in2      
 

Input and output files of utility programs

 
program needs generates
  necessary optional necessary optional
SPAGHETTI spaghetti.def case.qtl case.sphaghetti_ps case.spaghetti_ene
  case.insp   case.outputsp  
  case.struct      
  case.output1      
TETRA tetra.def   case.outputt  
  case.int   case.dos1(2,3)  
  case.qtl   case.dos1ev(1,2,3)  
  case.kgen      
LAPW3 lapw3.def   case.output3  
  case.struct   case.rho  
  case.in2      
  case.clmsum   case.clmsum  
LAPW5 lapw5.def case.sigma case.output5 case.rho.oned
  case.struct   case.rho  
  case.in5      
  case.clmval      
XSPEC xspec.def   case.outputx case.coredens
  case.inc   case.dos1ev  
  case.int   case.xspec  
  case.vsp   case.txspec  
  case.struct   case.m1  
  case.qtl   case.m2  
OPTIC optic.def   case.outputop  
  case.struct   case.outmat  
  case.inop      
  case.vsp      
  case.vector      
JOINT joint.def   case.outputjoint case.sigma_intra
  case.injoint   case.joint case.intra
  case.struct      
  case.kgen      
  case.weight      
  case.outmat      
KRAM kram.def   case.epsilon  
  case.inkram   case.sigmak  
  case.joint      
OPTIMIZE case.struct case_initial.struct optimize.job case_vol_xxxxx.struct
        case_c/a_xxxxx.struct
MINI mini.def case.scf_mini case.outputM case.clmsum_inter
  case.inM case.tmpM case.tmpM1  
  case.finM case.clmsum    
  case.scf case.clmhist case.scf_mini1  
  case.struct   case.struct1  
 

Input and output files of main programs in an SCF cycle
program needs generates
  necessary optional necessary optional
LAPW0 lapw0.def case.clmup/dn case.output0 case.r2v
  case.struct   case.scf0 case.vcoul
  case.in0   case.vsp(up/dn)  
  case.clmsum   case.vns(up/dn)  
      lapw0.error  
LAPW1 lapw1.def case.vns case.output1(s) case.nsh(s)
  case.struct case.klist case.scf1(s)  
  case.in1   case.vector(s)  
  case.vsp   lapw1.error  
LAPWSO lapwso.def      
  case.struct   case.outputso case.vectorso
  case.inso   case.scfso case.vectordum
  case.vector case.norm    
  case.vsp      
LAPW2 lapw2.def case.kgen case.output2(s) case.qtl(s)
  case.struct case.nsh(s) case.scf2(s) case.weight
  case.in2(s) case.weight case.clm[val|sc] case.weigh
  case.vector(s) case.weigh case.help3*  
  case.vsp   lapw2.error  
SUMPARA case.struct case.scf2p case.outputsum  
  case.clmval   case.clmval  
      case.scf2  
LCORE lcore.def case.vns case.outputc case.corewf
  case.struct   case.scfc  
  case.inc   case.clmcor  
  case.vsp   lcore.error  
After LCORE the case.scfX files are appended to case.scf and the
case.clmsum file is renamed to case.clmsum_old (see run_lapw)
MIXER mixer.def case.clmsum_old case.outputm case.broyd1
  case.struct case.clmsc case.scfm case.broyd2
  case.inm case.clmcor case.clmsum  
  case.clmval case.scf mixer.error  
    case.broyd1    
    case.broyd2    
After MIXER the file case.scfm is renamed to case.scf, so that after an iteration is
completed, the two essential files are case.clmsum and case.scf.

begin:files


next up previous contents
Next: Description of general input/output Up: File structure and program Previous: File structure and program

2000-04-11