pseudopotential
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
QuantumEspresso log |
id |
pseudopotential |
name |
Pseudopotential section |
pattern |
\s*PseudoPot.*for.*read\sfrom\sfile:.* |
endPattern |
\s* |
endOffset |
0 |
repeat |
* |
xml:base |
initialization/pseudopotential.xml |
Input
PseudoPot. # 1 for Fe read from file:
/home/hnguyen/espresso_pseudo/Fe.pbe-sp-van_ak.UPF
MD5 check sum: 874d5528bf087cea5d785f7b6a7bf583
Pseudo is Ultrasoft, Zval = 16.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 861 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500
1.500 1.500
Output text
1<comment class="example.output" id="pseudopotential">
2 <module cmlx:templateRef="pseudopotential">
3 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
4 <scalar dataType="xsd:string" dictRef="cc:elementType">Fe</scalar>
5 <scalar dataType="xsd:string" dictRef="qex:pseudofile">Fe.pbe-sp-van_ak.UPF</scalar>
6 <scalar dataType="xsd:string" dictRef="qex:md5sum">874d5528bf087cea5d785f7b6a7bf583</scalar>
7 <scalar dataType="xsd:string" dictRef="qex:pseudopotential">Ultrasoft</scalar>
8 <scalar dataType="xsd:double" dictRef="qex:zval">16.0</scalar>
9 <scalar dataType="xsd:integer" dictRef="qex:gridpoints">861</scalar>
10 <scalar dataType="xsd:integer" dictRef="qex:betafunctions">6</scalar>
11 <list cmlx:templateRef="lvalue">
12 <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
13 <array dataType="xsd:integer" dictRef="cc:value" size="6">0 0 1 1 2 2</array>
14 </list>
15 <scalar dataType="xsd:integer" dictRef="qex:qrcoeffs">8</scalar>
16 <array dataType="xsd:double" dictRef="qex:rinner" size="5">1.500 1.500 1.500 1.500 1.500</array>
17 </module>
18 </comment>
Template definition
1<record>\s*PseudoPot\.\s*\#{I, cc:serial}for{A,cc:elementType}read\s*from\s*file:.*</record>
2<record>.*/{A,qex:pseudofile}</record>
3<record>\s*MD5\scheck\ssum:{X,qex:md5sum}</record>
4<record>\s*Pseudo\sis{X,qex:pseudopotential},\s*Zval\s={F,qex:zval}</record>
5<record repeat="1" />
6<record>\s*Using\sradial\sgrid\sof{I,qex:gridpoints}points,\s*{I,qex:betafunctions}beta\sfunctions\swith:.*</record>
7<record id="lvalue" repeat="*" makeArray="true">\s*l\({I,cc:serial}\)\s*={I, cc:value}</record>
8<record>\s*Q\(r\)\spseudized\swith{I,qex:qrcoeffs}coefficients,\s*rinner\s={1_5F,qex:rinner}</record>
9<record repeat="*">{1_8F,qex:rinner}</record>
10<transform process="joinArrays" xpath=".//cml:array[@dictRef='qex:rinner']" />
11<transform process="pullup" xpath=".//cml:*[parent::cml:list[not(@cmlx:templateRef='lvalue')]]" />
12<transform process="delete" xpath=".//cml:list[count(*)=0]" />
13<transform process="delete" xpath=".//cml:list[count(*)=0]" />