Vasp

General Info

VASP - General Info - Main fields

Field

Source

Sample value

Title

Set on Browse calculation publication

Sample calculation

Browse Item

URL pointing Browse published item

https://iochem-bd.iciq.es/browse/handle/100/1722

Program

<scalar dictRef=”cc:program”> template

VASP 5.3.2

Author

Username fullname

Doe, John

Formula

Atom count from final geometry

C 1 H 4 Mo 30 O 61

Calculation type

Custom logic 1

Geometry optimization

Functional

Custom logic 2

PBE+U

Shell type (ISPIN)

<scalar dictRef=”v:ispin”>

Open Shell

Temperature

<scalar dictRef=”cc:temp”>

0.0K
../_images/VASP_header.png

Settings

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

  • SIGMA

  • ISMEAR

  • LDIPOL

  • IDIPOL

  • Multiplicity

  • NELECT

  • Cut-Off Energy

  • EDIFF

  • EDDIFG

  • POTIM

  • LDAU (LDAUL, LDAUU, LDAUJ)

  • VDW and VDW Version

  • Parameters for Grimme’s potential <module cmlx:templateRef=”grimmes”>

../_images/VASP_settings.png

Atoms info

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

Initial geometry its read from OUTCAR file using: <module cmlx:templateRef=”position”>, <module cmlx:templateRef=”incar”>, <module cmlx:templateRef=”potcar”> and <module cmlx:templateRef=”laticce”>

Final geometry will be generated using the same modules than Initial geometry, but coordinates will come from last instance of <module cmlx:templateRef=”calculated.position”>

NEB and DIM calculation types will display buttons to choose the displayed geometry.

On geometry optimization calculations, the initial and final geometries will be displayed side to side on a JSmol viewer.

For every atom, we will output it’s serial number, atom type, cartesian and fractional coordinates (in angstroms) , and basis used.

../_images/VASP_geometry.png

Molecular Info

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

K-point generation parameters read from KPOINTS file

../_images/VASP_molecularinfo.png

Modules

Energies

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

This module will hold Free ,E0 , dE and E-fermi energies.

In case of single calculations (single point, geometry optimization), a table with this values will be displayed.

Energies (single calculation)

On Molecular Dynamics calculations, a table with energy and force progression will appear along with a plot of such values.

../_images/VASP_module_energies_md.png ../_images/VASP_module_energies_md2.png

On multiple OUTCAR calculations like Nudge Elastic Band (NEB) or Dimmer, a graphic will be printed with each diferential energy as step.

../_images/VASP_module_energies_multiple.png

Eigenvalues

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

This module will display eigenvalues per spin and kpoint.

../_images/VASP_module_eigenvalues.png

DOS

Data source: DOSCAR file <module cmlx:templateRef=’vasp.doscar’>

On calculations where VASP DOSCAR file has been uploaded, a form will be displayed to configure a graph with the Density Of States (DOS) information

In this form we will can select atoms by index, range or atom type, select spin and molecular orbitals. Once all parameters have been set we will add this line to current graph. We can define/delete as much DOS lines as we need.

../_images/VASP_module_dos.png

Magnetization

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

../_images/VASP_module_magnetization.png

Vibrations

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

../_images/VASP_module_vibration.png

Structure

Lattice replication

../_images/VASP_module_structure.png

Band structure

Data source: <module id=’kpoints’> and <module cmlx:templateRef=’eigenvalues’>

On Band structure calculations the platform will display a graph with the eigenvalues for each band, centering zero on the Fermi energy value.

../_images/VASP_module_bands.png
1

string vasp:getCalcType nodeset ibrion

 1    ibrion                   Value of ibrion parameter on <module cmlx:templateRef="convergence.info" >.
 2
 3        <xsl:param name="ibrion"/>
 4            <xsl:choose>
 5                <xsl:when test="count($ibrion) > 1 and exists($ibrion[text() = '44'])"><xsl:value-of select="$vasp:ImprovedDimerMethod"/></xsl:when>
 6                <xsl:when test="count($ibrion) > 1"><xsl:value-of select="$vasp:NudgedElasticBand"/></xsl:when>
 7                <xsl:otherwise>
 8                    <xsl:choose>
 9                        <xsl:when test="$ibrion = -1"><xsl:value-of select="$vasp:SinglePoint"/></xsl:when>
10                        <xsl:when test="$ibrion = 0"><xsl:value-of select="$vasp:MolecularDynamics"/></xsl:when>
11                        <xsl:when test="$ibrion &gt; 0 and $ibrion &lt; 4"><xsl:value-of select="$vasp:GeometryOptimization"/></xsl:when>
12                        <xsl:when test="$ibrion &gt; 4 and $ibrion &lt; 9"><xsl:value-of select="$vasp:FrequencyCalculus"/></xsl:when>
13                        <xsl:when test="$ibrion = 44"><xsl:value-of select="$vasp:ImprovedDimerMethod"/></xsl:when>
14                        <xsl:otherwise><xsl:value-of select="$vasp:NotAvailable"/></xsl:otherwise>
15                    </xsl:choose>
16                </xsl:otherwise>
17            </xsl:choose>
2

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

 1        gga, lhfcalc, hfscreen , ...           parameters read from OUTCAR file <module cmlx:templateRef="incar">
 2
 3     <xsl:param name="gga"/>
 4     <xsl:param name="lhfcalc"/>
 5
 6     <xsl:param name="aggac"/>
 7     <xsl:param name="hfscreen"/>
 8     <xsl:param name="luseVdw"/>
 9     <xsl:param name="zabVdw"/>
10     <xsl:param name="param1"/>
11     <xsl:param name="param2"/>
12     <xsl:param name="ldau"/>
13     <xsl:choose>
14             <xsl:when test="compare($lhfcalc,'true')=0">
15                    <xsl:choose>
16                        <xsl:when test="$hfscreen=0.2">HSE06</xsl:when>
17                        <xsl:otherwise>HSE03</xsl:otherwise>
18                    </xsl:choose>
19             </xsl:when>
20             <xsl:when test="compare($luseVdw , 'true')=0 and $aggac = 0.0">
21                 <xsl:choose>
22                     <xsl:when test="compare($gga,'RE')=0">vdW-DF</xsl:when>
23                     <xsl:when test="compare($gga,'OR')=0">optPBE-vdW</xsl:when>
24                     <xsl:when test="compare($gga,'BO')=0 and round($param1 * 1000) div 1000 = 0.183 and round($param2 * 100) div 100 = 0.22">optB88-vdW</xsl:when>
25                     <xsl:when test="compare($gga,'MK')=0 and round($param1 * 10000) div 10000 = 0.1234 and $param2 = 1.0">optB86d-vdW</xsl:when>
26                     <xsl:when test="compare($gga,'ML')=0 and $zabVdw = -1.8867">vdW-DF2</xsl:when>
27                     <xsl:otherwise>N/A</xsl:otherwise>
28                 </xsl:choose>
29             </xsl:when>
30             <xsl:when test="compare($gga,'91')=0">PW91</xsl:when>
31             <xsl:when test="compare($gga,'PE')=0">PBE</xsl:when>
32             <xsl:when test="compare($gga,'RP')=0">rPBE</xsl:when>
33             <xsl:when test="compare($gga,'AM')=0">AM05</xsl:when>
34             <xsl:when test="compare($gga,'PS')=0">PBEsol</xsl:when>
35             <xsl:otherwise>N/A</xsl:otherwise>
36         </xsl:choose>
37         <xsl:if test="compare($ldau,'true')=0">
38             <xsl:text>+U</xsl:text>
39         </xsl:if>