QuantumEspresso¶

General Info¶

QuantumEspresso - General Info - Main fields¶
Field	Source	Sample value
Title	Set on Browse calculation publication	supercell2x2x2
Browse Item	URL pointing Browse published item	https://www.iochem-bd.org/handle/10/123456
Program	header template	QuantumEspresso 6.1
Author	Username fullname	Doe, John
Formula	Atom count from final geometry	Bi 32 O 128 V 32
Calculation type	Custom logic [1]	Geometry optimization
Method	Method used (fixed)	DFT
Functional	Custom logic [2]	Extracted from the initial section in parameters template

QuantumEspresso- General Info - Additional fields (if they appear in environ module)¶
Field	Source	Sample value
Temperature	<scalar dictRef=”cc:parameter”>static permittivity</scalar>	298.87222246132 K
Pressure	<scalar dictRef=”cc:parameter”>external pressure in input</scalar>	-3454.231433506 atm

Settings¶

Most relevant calculation input parameters. All information fields come from <module cmlx:templateRef=”parameters”>

bravais-lattice index
lattice parameter (alat)
unit-cell volume
number of atoms/cell
number of atomic types
number of electrons
number of Kohn-Sham states
kinetic-energy cutoff
charge density cutoff
convergence threshold
mixing beta
number of iterations used
Exchange-correlation
…

Atoms and Basis Sets¶

After settings section, our HTML resume will output cell coordinates, lattice vectors and a coordinates table with molecule atoms.

Geometry is read from input file using :<list cmlx:templateRef=”atoms”>, <list cmlx:templateRef=”species”>, <module cmlx:templateRef=”lattice”> and <module cmlx:templateRef=”axes”> for geometry optimizations.

For every atom, we will output it’s serial number, atom type, cartesian and fractional coordinates (in angstroms) , and <list cmlx:templateRef=”species”>.

Molecular Info¶

This section captures molecule additional information not captured on previous section.

LDA+U calculation¶

Data source: <module cmlx:templateRef=’ldau’>

../_images/QUANTUMESPRESSO_info_ldau.png

Kpoint list¶

Data source: <module cmlx:templateRef=’kpoints’>

Point group¶

Data source: <module cmlx:templateRef=’point.group’>

Modules¶

Forces¶

Data source: <module cmlx:templateRef=’forces’>

Energies¶

Data source: <module cmlx:templateRef=’energies’>

../_images/QUANTUMESPRESSO_module_energies_graph.png

Magnetic moment per site¶

Data source: <module cmlx:templateRef=’magnetic’>

../_images/QUANTUMESPRESSO_module_magnetic.png

Eigenvalues¶

Data source <module cmlx:templateRef=’eigenvalues’>

../_images/QUANTUMESPRESSO_module_eigen.png

Projects wavefunctions onto orthogonalized atomic wavefunctions¶

Data source: <module cmlx:templateRef=’projwfc’>

../_images/QUANTUMESPRESSO_module_projwfc.png

Frequencies¶

Data source: <module cmlx:templateRef=’frequencies’>

Absorption spectra¶

Data source: <module id=’qespresso.absorptionspec’>

../_images/QUANTUMESPRESSO_module_absorption.png

Band structure¶

Data source: <module id=’qespresso.bands’>

../_images/QUANTUMESPRESSO_module_bands.png

Projected DOS¶

Data source: <module id=’qespresso.bands’>

../_images/QUANTUMESPRESSO_module_pdos.png

Phonon dispersion¶

Data source: <module id=’qespresso.phonon.input’>

Data source: <module id=’qespresso.phonon’>

../_images/QUANTUMESPRESSO_module_phonon.png

Phonon DOS¶

Data source: <module id=’qespresso.phonon’>

[1]

string qex:getCalcType string modName string calculation

 $modName  Name of the module <module cmlx:templateRef="header" >
 $calculation   Calculation type defined on <module cmlx:templateRef="qespresso.input" > , CONTROL section.

<!-- Calculation type related constants -->
<xsl:param name="moduleName"/>
<xsl:param name="calculation"/>

     <xsl:variable name="nCalculation" select="replace(helper:trim(upper-case($calculation)),'[^A-Z-]','')"/>

     <xsl:choose>
         <xsl:when test="helper:trim(upper-case($moduleName)) = 'PWSCF'">
             <xsl:choose>
                 <xsl:when test="$nCalculation = 'VC-RELAX'">
                     <xsl:value-of select="$qex:GeometryOptimization"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'RELAX'">
                     <xsl:value-of select="$qex:GeometryOptimization"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'SCF'">
                     <xsl:value-of select="$qex:SinglePoint"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'BANDS'">
                     <xsl:value-of select="$qex:Bands"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'NSCF'">
                     <xsl:value-of select="$qex:NonSCF"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'MD'">
                     <xsl:value-of select="$qex:MolecularDynamics"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'CP'">
                     <xsl:value-of select="$qex:CarParrinello"/>
                 </xsl:when>
                 <xsl:when test="$nCalculation = 'CP-WF'">
                     <xsl:value-of select="$qex:CarParrinelloWF"/>
                 </xsl:when>
                 <xsl:otherwise>
                     <xsl:value-of select="$qex:SinglePoint"/>
                 </xsl:otherwise>
             </xsl:choose>
         </xsl:when>
         <xsl:when test="helper:trim(upper-case($moduleName)) = 'PWNEB'">
             <xsl:value-of select="$qex:NudgedElasticBand"/>
         </xsl:when>
         <xsl:otherwise>
             <xsl:value-of select="$qex:SinglePoint"/>
         </xsl:otherwise>
     </xsl:choose>

[2]

$functionals  Exchange-correlation parameter from <module cmlx:templateRef="parameter" >
$functionalsFromFilenames  Functionals read from qex:pseudofile scalar on <module cmlx:templateRef="pseudopotential" >


<xsl:param name="functionals"/>
<xsl:param name="functionalsFromFilenames"/>

<xsl:value-of select="if(exists($functionals)) then $functionals else $functionalsFromFilenames"/>