environ¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | environ |
| name | Environ module |
| pattern | \s*Environ\sModule.* |
| endPattern | .*=.*[a-zA-Z0-9]+.*$\s* |
| xml:base | initialization/environ.xml |
Input
Environ Module
==============
Please cite
"O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E+00
switching function adopted = SCCS
density limit for vacuum region = 0.5000E-02
density limit for bulk solvent = 0.1000E-03
static permittivity = 78.30
epsilon calculation mode = electronic
type of numerical differentiator = central diff.
number of points in num. diff. = 2
required accuracy = 0.1000E-10
linear mixing parameter = 0.60
surface tension in input (dyn/cm) = 50.00
surface tension in internal units = 0.6423E-04
delta parameter for surface depth = 0.1000E-04
external pressure in input (GPa) = -0.35
external pressure in inter. units = -0.2379E-04
Output text
<comment class="example.output" id="environ">
<module cmlx:templateRef="environ">
<list cmlx:templateRef="cite">
<scalar dataType="xsd:string" dictRef="qex:environ.citation">"O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"</scalar>
<scalar dataType="xsd:string" dictRef="qex:environ.citation">in publications or presentations arising from this work.</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">compensation onset threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000E+00</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">switching function adopted</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SCCS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">density limit for vacuum region</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.5000E-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">density limit for bulk solvent</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000E-03</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">static permittivity</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="si:k">298.87222246132</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">epsilon calculation mode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">electronic</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">type of numerical differentiator</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">central diff.</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">number of points in num. diff.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">required accuracy</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000E-10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">linear mixing parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.60</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">surface tension in input (dyn/cm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">50.00</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">surface tension in internal units</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.6423E-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">delta parameter for surface depth</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000E-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">external pressure in input</scalar>
<scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:atm">-3454.231433506</scalar>
</list>
</module>
</comment>
Template definition
<record repeat="4" />
<record repeat="2" id="cite">{X,qex:environ.citation}</record>
<record repeat="1" />
<record repeat="*">{X,cc:parameter}={X,cc:value}</record>
<transform process="pullup" xpath=".//cml:list[child::cml:scalar and not(@cmlx:templateRef='cite')]" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=add operand=459.67" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.555555556" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" value="si:k" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=9869.23266716" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:atm" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]" value="external pressure in input" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />