Header

Table 12. VASP - General Info - Main fields

FieldSourceSample value
Title Set on Browse calculation publication Sample calculation
Browse Item URL pointing Browse published item https://argo.urv.es:8080/jspui/handle/123456789/6
Program <scalar dictRef="cc:program"> templateVASP 5.3.2
Author Username fullname Alvarez Moreno, Moises
Formula Atom count from final geometry C 1 H 4 Mo 30 O 61
Calculation typeCustom logic[7] Geometry optimization
FunctionalCustom logic[8] PBE+U
Shell type (ISPIN) <scalar dictRef="v:ispin"> Open Shell
Temperature <scalar dictRef="cc:temp"> 0.0K


Example 68. VASP - General Info - HTML example/s


[7]

[8]



[7]

string vasp:getCalcType (ibrion); 
nodeset ibrion ;
 

    ibrion                   Value of ibrion parameter on <module cmlx:templateRef="convergence.info" >.       
               
        <xsl:param name="ibrion"/>
            <xsl:choose>
                <xsl:when test="count($ibrion) > 1 and exists($ibrion[text() = '44'])"><xsl:value-of select="$vasp:ImprovedDimerMethod"/></xsl:when>
                <xsl:when test="count($ibrion) > 1"><xsl:value-of select="$vasp:NudgedElasticBand"/></xsl:when>
                <xsl:otherwise>
                    <xsl:choose>
                        <xsl:when test="$ibrion = -1"><xsl:value-of select="$vasp:SinglePoint"/></xsl:when>
                        <xsl:when test="$ibrion = 0"><xsl:value-of select="$vasp:MolecularDynamics"/></xsl:when>
                        <xsl:when test="$ibrion &gt; 0 and $ibrion &lt; 4"><xsl:value-of select="$vasp:GeometryOptimization"/></xsl:when>
                        <xsl:when test="$ibrion &gt; 4 and $ibrion &lt; 9"><xsl:value-of select="$vasp:FrequencyCalculus"/></xsl:when>
                        <xsl:when test="$ibrion = 44"><xsl:value-of select="$vasp:ImprovedDimerMethod"/></xsl:when>
                        <xsl:otherwise><xsl:value-of select="$vasp:NotAvailable"/></xsl:otherwise>
                    </xsl:choose>                                
                </xsl:otherwise>
            </xsl:choose>
     
                        

[8]

string turbo:getMehod (gga,  
 lhfcalc,  
 hfscreen,  
 aggac,  
 luseVdw,  
 zabVdw,  
 param1,  
 param2,  
 ldau); 
string gga ;
boolean lhfcalc ;
number hfscreen ;
number aggac ;
boolean luseVdw ;
number zabVdw ;
number param1>;
number param2 ;
boolean ldau ;
 

 
        gga, lhfcalc, hfscreen , ...           parameters readed from OUTCAR file <module cmlx:templateRef="incar">                                      
                            
     <xsl:param name="gga"/>
     <xsl:param name="lhfcalc"/>
       
     <xsl:param name="aggac"/>         
     <xsl:param name="hfscreen"/>        
     <xsl:param name="luseVdw"/>
     <xsl:param name="zabVdw"/>
     <xsl:param name="param1"/>
     <xsl:param name="param2"/>        
     <xsl:param name="ldau"/>
     <xsl:choose>
             <xsl:when test="compare($lhfcalc,'true')=0">
                    <xsl:choose>
                        <xsl:when test="$hfscreen=0.2">HSE06</xsl:when>
                        <xsl:otherwise>HSE03</xsl:otherwise>                        
                    </xsl:choose>
             </xsl:when>
             <xsl:when test="compare($luseVdw , 'true')=0 and $aggac = 0.0">
                 <xsl:choose>
                     <xsl:when test="compare($gga,'RE')=0">vdW-DF</xsl:when>
                     <xsl:when test="compare($gga,'OR')=0">optPBE-vdW</xsl:when>
                     <xsl:when test="compare($gga,'BO')=0 and round($param1 * 1000) div 1000 = 0.183 and round($param2 * 100) div 100 = 0.22">optB88-vdW</xsl:when>
                     <xsl:when test="compare($gga,'MK')=0 and round($param1 * 10000) div 10000 = 0.1234 and $param2 = 1.0">optB86d-vdW</xsl:when>
                     <xsl:when test="compare($gga,'ML')=0 and $zabVdw = -1.8867">vdW-DF2</xsl:when>
                     <xsl:otherwise>N/A</xsl:otherwise>
                 </xsl:choose>
             </xsl:when> 
             <xsl:when test="compare($gga,'91')=0">PW91</xsl:when>
             <xsl:when test="compare($gga,'PE')=0">PBE</xsl:when>
             <xsl:when test="compare($gga,'RP')=0">rPBE</xsl:when>
             <xsl:when test="compare($gga,'AM')=0">AM05</xsl:when>
             <xsl:when test="compare($gga,'PS')=0">PBEsol</xsl:when>                          
             <xsl:otherwise>N/A</xsl:otherwise>             
         </xsl:choose>
         <xsl:if test="compare($ldau,'true')=0">
             <xsl:text>+U</xsl:text>
         </xsl:if>