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 Alvarez Moreno, Moises
Formula Atom count from final geometry Bi 32 O 128 V 32
Calculation type Custom logic Geometry optimization
Method Method used (fixed) DFT
Functional Custom logic 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

image0

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

image1

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 readed 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”>.

image2

Molecular Info

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

LDA+U calculation

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

image3

Kpoint list

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

image4

Point group

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

image5

Modules

Forces

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

image6

Energies

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

image7

Magnetic moment per site

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

image8

Eigenvalues

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

image9

Projects wavefunctions onto orthogonalized atomic wavefunctions

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

image10

Frequencies

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

image11

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