symmetry

ADF log

Table 29. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idsymmetry
nameADF Init symmetry parameters
pattern\s*={10,}.*$\s*S\sY\sM\sM\sE\sT\sR\sY\s,\s*E\sL\sE\sC\sT\sR\sO\sN\sS.*
endPattern\s*$\s*={10,}.*
endPattern2\s*\*{10,}.*
endPattern3~
endOffset0
repeat*
xml:basesymmetry.xml


Input. 

 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================

 Symmetry: D(4H)

 Irreducible Representations, including subspecies
 -------------------------------------------------
 A1.g
 A2.g
 B1.g
 B2.g
 E1.g:1  E1.g:2
 A1.u
 A2.u
 B1.u
 B2.u
 E1.u:1  E1.u:2


 Configuration of Valence Electrons
 ==================================
 ( determined in the SCF procedure )

 Total:   476

 Net Charge: -4 (Nuclei minus Electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.      30
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.
1
 ***************************************************************************************************
	

Output text. 

<comment class="example.output" id="symmetry">
	 	<module cmlx:templateRef="symmetry">
			<scalar dataType="xsd:string" dictRef="a:symmetry">T(D)</scalar>
        </module>
	</comment>