manual   quickstart   instguide   update   basis
  Contents   Index  

42.1.8 Miscellaneous options:

VARSAVE

Save Cartesian gradients in variables GRADX, GRADY, GRADZ.

NONUC

Do not compute gradients at lattice points.

DEBUG

Set debug print options.

PRINT=iprint

Print option for optimization.

SAVEXYZ[=file]

Save the optimized coordinates in an xyz-file. One file is written for each step. The filename is file_nn.xyz, where nn is the iteration number. For the final geometry, _nn is omitted. If filename is not given, file is taken to be the root name of the input, i.e. test.inp creates test_1.xyz in the first iteration and test.xyz for the converged geometry. By default, the xyz information is written to the log file in each step.

SAVEACT[=file]

Save optimized variables in each step. The file name is file.act. If file is not given the root name of the input is used. The file can be read later using the READVAR command or copied into new input.

SAVEGRD[=file]

Write in each step the Cartesian coordinates and gradients. The file name is file.grd. If file is not given, the root name of the input appended by .grd is used.

APPEND

(logical). If given, existing SAVEACT and/or SAVEGRD files are appended.

REWIND

(logical). If given, the SAVEACT and/or SAVEGRD files are rewound at each step, i.e. only the last geometry or gradient is saved, previous values are overwritten.

  Contents   Index  
manual   quickstart   instguide   update   basis