energies

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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.*
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.

<record repeat="*">\s+the\sFermi\senergy\sis{F,qex:fermiener}ev</record>
<record repeat="*">\s*</record>
<record repeat="*">\s*!\s*total\senergy\s+={F,qex:totalener}Ry</record>
<record repeat="*">\s+Harris-Foulkes\sestimate\s+={F,qex:harrisfoulkes}Ry</record>
<record repeat="*">\s+estimated\sscf\saccuracy.{8}{A,qex:sscfaccuracy}\sRy</record>
<record repeat="3" />
<record repeat="*">\s+one-electron\scontribution\s={F,qex:oneelec}Ry</record>
<record repeat="*">\s+hartree\scontribution\s+={F,qex:hartee}Ry</record>
<record repeat="*">\s+xc\scontribution\s+={F,qex:xc}Ry</record>
<record repeat="*">\s+ewald\scontribution\s+={F,qex:ewald}Ry</record>
<record repeat="*">\s+Dispersion\sCorrection\s+={F,qex:dispcorr}Ry</record>
<record repeat="*">\s+Hubbard\senergy\s+={F,qex:hubbardener}Ry</record>
<record repeat="*">\s+smearing\scontrib.\s(-TS)\s+={F,qex:smearing}Ry</record>
<record repeat="1" />
<record repeat="*">\s+total\smagnetization\s+={F,qex:totalmag}Bohr\smag/cell</record>
<record repeat="*">\s+absolute\smagnetization\s+={F,cc:absolutemag}Bohr\smag/cell</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<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" />