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’>

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’>

Magnetic moment per site

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

Eigenvalues

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

Projects wavefunctions onto orthogonalized atomic wavefunctions

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

Frequencies

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

Absorption spectra

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

Band structure

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

Projected DOS

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

Phonon dispersion

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

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

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"/>