Input Sections

The input http is composed of different sections. Each section is started by &SECTIONNAME and ended by &END. All input outside the sections is ignored.

		 &INFO ... 		 &END 		  
$\leftrightarrow$
 A place to put comments about the job.


The contents of this   section will be copied to the output http at the beginning of   the calculation.



&CPMD ... 		 &END 		  
$\leftrightarrow$
 General control parameters for calculation (required).



&SYSTEM ... 		 &END 		  
$\leftrightarrow$
 Simulation cell and plane wave parameters (required).



&PIMD ... 		 &END 		  
$\leftrightarrow$
 Path integral molecular dynamics (PIMD)


This section is only evaluated if the PATH INTEGRAL   keyword is given in the &CPMD section.



&PATH ... 		 &END 		  
$\leftrightarrow$
 Mean free energy path calculation (MFEP)


This section is only evaluated if the PATH MINIMIZATION   keyword is given in the &CPMD section.



&ATOMS ... 		 &END 		  
$\leftrightarrow$
 Atoms and pseudopotentials and related parameters (required).


Section 11.5.1 explains the usage of   pseudopotentials in more detail.



&DFT ... 		 &END 		  
$\leftrightarrow$
 Exchange and correlation functional and related parameters.



&PROP ... 		 &END 		  
$\leftrightarrow$
 Calculation of properties


This section is only fully evaluated if the PROPERTIES keyword   is given in the &CPMD section.



&BASIS ... 		 &END 		  
$\leftrightarrow$
 Atomic basis sets for properties or initial guess



&RESP ... 		 &END 		  
$\leftrightarrow$
 Response calculations 


This section is always evaluated, even if it is not used.



&LINRES ... 		 &END 		  
$\leftrightarrow$
 General input for HARDNESS and TDDFT calculations 



&HARDNESS ... 		 &END 		  
$\leftrightarrow$
 Input for HARDNESS calculations 


This section is only evaluated if the   ORBITAL HARDNESS LR


keyword is given in the &CPMD section.



&TDDFT ... 		 &END 		  
$\leftrightarrow$
 Input for TDDFT calculations 



&QMMM ... 		 &END 		  
$\leftrightarrow$
 Input for Gromos QM/MM interface (see section 9.16).

Required if the QMMM keyword is given in the &CPMD section 



&CLAS ... 		 &END 		  
$\leftrightarrow$
 Simple classical code interface 



&EXTE ... 		 &END 		  
$\leftrightarrow$
 External field definition for EGO QM/MM interface 



&VDW ... 		 &END 		  
$\leftrightarrow$
 Empirical van der Waals correction


This section is only evaluated, even if the VDW CORRECTION   is given in the &CPMD section.

A detailed discussion of the different keywords will be given in the following section.