energies

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	QuantumEspresso log
id	energies
name	Energy section
pattern	\s*the\sFermi\senergy\sis.*
pattern2	\s*!\s*total\senergy.*
endPattern	\s*absolute\smagnetization.*
endPattern2	\s*charge\sdensity\sinside\sthe\sWigner\-Seitz\scell.*
endPattern3	.*$\s*convergence\shas\sbeen\sachieved\sin.*
endOffset	1
repeat	*
xml:base	energies.xml

Input

     the Fermi energy is     1.2269 ev

!    total energy              =  -14856.08746891 Ry
     Harris-Foulkes estimate   =  -14856.08746891 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -145858.09904553 Ry
     hartree contribution      =   73114.21474057 Ry
     xc contribution           =   -1873.98188981 Ry
     ewald contribution        =   59756.12730301 Ry
     Dispersion Correction     =      -1.71103674 Ry
     Hubbard energy            =       7.44204694 Ry
     smearing contrib. (-TS)   =      -0.07958735 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =   198.74 Bohr mag/cell 

Output text

<comment class="example.output" id="energies">
        <module cmlx:templateRef="energies">
            <scalar dataType="xsd:double" dictRef="qex:fermiener" units="nonsi:electronvolt">1.2269</scalar>
            <scalar dataType="xsd:double" dictRef="qex:totalener" units="nonsi:electronvolt">-202127,440544</scalar>
            <scalar dataType="xsd:double" dictRef="qex:harrisfoulkes" units="nonsi:electronvolt">-202127,440544</scalar>
            <scalar dataType="xsd:string" dictRef="qex:sscfaccuracy" units="nonsi:electronvolt">0,000000</scalar>
            <scalar dataType="xsd:double" dictRef="qex:oneelec" units="nonsi:electronvolt">-1984501,256094</scalar>
            <scalar dataType="xsd:double" dictRef="qex:hartee" units="nonsi:electronvolt">994769,930093</scalar>
            <scalar dataType="xsd:double" dictRef="qex:xc" units="nonsi:electronvolt">-25496,831774</scalar>
            <scalar dataType="xsd:double" dictRef="qex:ewald" units="nonsi:electronvolt">813023,825678</scalar>
            <scalar dataType="xsd:double" dictRef="qex:dispcorr" units="nonsi:electronvolt">-23,279849</scalar>
            <scalar dataType="xsd:double" dictRef="qex:hubbardener" units="nonsi:electronvolt">101,254244</scalar>
            <scalar dataType="xsd:double" dictRef="qex:totalmag" units="bohrmag.cell-1">0.00</scalar>
            <scalar dataType="xsd:double" dictRef="cc:absolutemag" units="bohrmag.cell-1">198.74</scalar>
        </module>
    </comment>

Template definition

<templateList>  <template pattern="\s+the\sFermi\senergy\sis.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+the\sFermi\senergy\sis&#123;F,qex:fermiener&#125;ev</record>  
        </template>  <template pattern="\s*!\s*total\senergy.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s*!\s*total\senergy\s+=&#123;F,qex:totalener&#125;Ry</record>
        </template>  <template pattern="\s+Harris-Foulkes\sestimate.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+Harris-Foulkes\sestimate\s+=&#123;F,qex:harrisfoulkes&#125;Ry</record>
        </template>  <template pattern="\s+estimated\sscf\saccuracy.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+estimated\sscf\saccuracy.&#123;8&#125;&#123;A,qex:sscfaccuracy&#125;\sRy</record>
        </template>  <template pattern="\s+one-electron\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+one-electron\scontribution\s=&#123;F,qex:oneelec&#125;Ry</record>
        </template>  <template pattern="\s+hartree\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+hartree\scontribution\s+=&#123;F,qex:hartee&#125;Ry</record>
        </template>  <template pattern="\s+xc\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+xc\scontribution\s+=&#123;F,qex:xc&#125;Ry</record>
        </template>  <template pattern="\s+ewald\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+ewald\scontribution\s+=&#123;F,qex:ewald&#125;Ry</record>
        </template>  <template pattern="\s+Dispersion\sCorrection.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+Dispersion\sCorrection\s+=&#123;F,qex:dispcorr&#125;Ry</record>
        </template>  <template pattern="\s+Hubbard\senergy.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+Hubbard\senergy\s+=&#123;F,qex:hubbardener&#125;Ry</record>
        </template>  <template pattern="\s+smearing\scontrib.\s\(-TS\).*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+smearing\scontrib.\s\(-TS\)\s+=&#123;F,qex:smearing&#125;Ry</record>
        </template>  <template pattern="\s+total\smagnetization.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+total\smagnetization\s+=&#123;F,qex:totalmag&#125;Bohr\smag/cell</record>
        </template>  <template pattern="\s+absolute\smagnetization.*" endPattern=".*" endPattern2="~" endOffset="0">    <record repeat="*">\s+absolute\smagnetization\s+=&#123;F,cc:absolutemag&#125;Bohr\smag/cell</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='qex:totalener' or                 @dictRef='qex:harrisfoulkes' or                @dictRef='qex:sscfaccuracy' or                 @dictRef='qex:oneelec' or                @dictRef='qex:hartee' or                @dictRef='qex:xc' or                @dictRef='qex:ewald' or                @dictRef='qex:dispcorr' or                @dictRef='qex:hubbardener' or                @dictRef='qex:smearing']" args="operator=multiply operand=13.605698066 format=####0.000000" />
<transform process="addUnits" xpath=".//cml:scalar[ @dictRef='qex:fermiener' or               @dictRef='qex:totalener' or                @dictRef='qex:harrisfoulkes' or               @dictRef='qex:sscfaccuracy' or                @dictRef='qex:oneelec' or               @dictRef='qex:hartee' or               @dictRef='qex:xc' or               @dictRef='qex:ewald' or               @dictRef='qex:dispcorr' or               @dictRef='qex:hubbardener' or               @dictRef='qex:smearing']" value="nonsi:electronvolt" />
<transform process="addUnits" xpath=".//cml:scalar[ @dictRef='qex:totalmag' or               @dictRef='cc:absolutemag']" value="bohrmag.cell-1" />