parameters
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
QuantumEspresso log |
id |
parameters |
name |
Calculation parameters |
pattern |
^\s*bravais-lattice\sindex.* |
endPattern |
\s* |
endOffset |
1 |
xml:base |
initialization/parameters.xml |
Input
bravais-lattice index = 14
lattice parameter (alat) = 19.3326 a.u.
unit-cell volume = 17343.5722 (a.u.)^3
number of atoms/cell = 136
number of atomic types = 5
number of electrons = 1264.00
number of Kohn-Sham states= 758
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.1514
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Output text
1<comment class="example.output" id="parameters">
2 <module cmlx:templateRef="parameters">
3 <list>
4 <scalar dataType="xsd:string" dictRef="cc:parameter">bravais-lattice index</scalar>
5 <scalar dataType="xsd:string" dictRef="cc:value">14</scalar>
6 </list>
7 <list>
8 <scalar dataType="xsd:string" dictRef="cc:parameter">lattice parameter (alat)</scalar>
9 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom">10.230478186</scalar>
10 </list>
11 <list>
12 <scalar dataType="xsd:string" dictRef="cc:parameter">unit-cell volume</scalar>
13 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom3">9368.011837611999</scalar>
14 </list>
15 <list>
16 <scalar dataType="xsd:string" dictRef="cc:parameter">number of atoms/cell</scalar>
17 <scalar dataType="xsd:string" dictRef="cc:value">134</scalar>
18 </list>
19 <list>
20 <scalar dataType="xsd:string" dictRef="cc:parameter">number of atomic types</scalar>
21 <scalar dataType="xsd:string" dictRef="cc:value">4</scalar>
22 </list>
23 <list>
24 <scalar dataType="xsd:string" dictRef="cc:parameter">number of electrons</scalar>
25 <scalar dataType="xsd:string" dictRef="cc:value">1274.00</scalar>
26 </list>
27 <list>
28 <scalar dataType="xsd:string" dictRef="cc:parameter">number of Kohn-Sham states</scalar>
29 <scalar dataType="xsd:string" dictRef="cc:value">764</scalar>
30 </list>
31 <list>
32 <scalar dataType="xsd:string" dictRef="cc:parameter">kinetic-energy cutoff</scalar>
33 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:electronvolt">544.22792264</scalar>
34 </list>
35 <list>
36 <scalar dataType="xsd:string" dictRef="cc:parameter">charge density cutoff</scalar>
37 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:electronvolt">4353.82338112</scalar>
38 </list>
39 <list>
40 <scalar dataType="xsd:string" dictRef="cc:parameter">convergence threshold</scalar>
41 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:angstrom">5.2918E-10</scalar>
42 </list>
43 <list>
44 <scalar dataType="xsd:string" dictRef="cc:parameter">mixing beta</scalar>
45 <scalar dataType="xsd:string" dictRef="cc:value">0.1400</scalar>
46 </list>
47 <list>
48 <scalar dataType="xsd:string" dictRef="cc:parameter">number of iterations used</scalar>
49 <scalar dataType="xsd:string" dictRef="cc:value">8 plain mixing</scalar>
50 </list>
51 <list>
52 <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange-correlation</scalar>
53 <scalar dataType="xsd:string" dictRef="cc:value">PBE ( 1 4 3 4 0 0)</scalar>
54 </list>
55 <list>
56 <scalar dataType="xsd:string" dictRef="cc:parameter">nstep</scalar>
57 <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
58 </list>
59 </module>
60 </comment>
Template definition
1<record repeat="*">{X,cc:parameter}={X,cc:value}</record>
2<transform process="setValue" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+a.u.',''))" />
3<transform process="operateScalar" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
4<transform process="addUnits" xpath=".//cml:scalar[text() = 'lattice parameter (alat)']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom" />
5<transform process="setValue" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+\(a.u.\)\^3',''))" />
6<transform process="operateScalar" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
7<transform process="addUnits" xpath=".//cml:scalar[text() = 'unit-cell volume']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom3" />
8<transform process="setValue" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+Ry\s*',''))" />
9<transform process="operateScalar" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=13.605698066" />
10<transform process="addUnits" xpath=".//cml:scalar[text() = 'kinetic-energy cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:electronvolt" />
11<transform process="setValue" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="$string(replace(//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']/text(),'\s+Ry\s*',''))" />
12<transform process="operateScalar" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=13.605698066" />
13<transform process="addUnits" xpath=".//cml:scalar[text() = 'charge density cutoff']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:electronvolt" />
14<transform process="operateScalar" xpath=".//cml:scalar[text() = 'convergence threshold']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.52918" />
15<transform process="addUnits" xpath=".//cml:scalar[text() = 'convergence threshold']/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:angstrom" />
16<transform process="pullup" xpath=".//cml:list[child::cml:scalar]" />
17<transform process="delete" xpath=".//cml:list[count(*) = 0]" />