QuantumEspresso ​
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"/>