energies¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| 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{F,qex:fermiener}ev</record>
</template> <template pattern="\s*!\s*total\senergy.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s*!\s*total\senergy\s+={F,qex:totalener}Ry</record>
</template> <template pattern="\s+Harris-Foulkes\sestimate.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+Harris-Foulkes\sestimate\s+={F,qex:harrisfoulkes}Ry</record>
</template> <template pattern="\s+estimated\sscf\saccuracy.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+estimated\sscf\saccuracy.{8}{A,qex:sscfaccuracy}\sRy</record>
</template> <template pattern="\s+one-electron\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+one-electron\scontribution\s={F,qex:oneelec}Ry</record>
</template> <template pattern="\s+hartree\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+hartree\scontribution\s+={F,qex:hartee}Ry</record>
</template> <template pattern="\s+xc\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+xc\scontribution\s+={F,qex:xc}Ry</record>
</template> <template pattern="\s+ewald\scontribution.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+ewald\scontribution\s+={F,qex:ewald}Ry</record>
</template> <template pattern="\s+Dispersion\sCorrection.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+Dispersion\sCorrection\s+={F,qex:dispcorr}Ry</record>
</template> <template pattern="\s+Hubbard\senergy.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+Hubbard\senergy\s+={F,qex:hubbardener}Ry</record>
</template> <template pattern="\s+smearing\scontrib.\s\(-TS\).*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+smearing\scontrib.\s\(-TS\)\s+={F,qex:smearing}Ry</record>
</template> <template pattern="\s+total\smagnetization.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+total\smagnetization\s+={F,qex:totalmag}Bohr\smag/cell</record>
</template> <template pattern="\s+absolute\smagnetization.*" endPattern=".*" endPattern2="~" endOffset="0"> <record repeat="*">\s+absolute\smagnetization\s+={F,cc:absolutemag}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" />