qespresso.phonon¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | QuantumEspresso phonon output |
| id | qespresso.phonon |
| name | QuantumEspresso phonon output |
| xml:base | topTemplate.xml |
Input
&plot nbnd= 6, nks= 202 /
0.000000 0.000000 0.000000
-0.0000 -0.0000 0.0000 511.8725 511.8725 512.1798
0.025000 0.000000 0.025000
13.5205 14.7719 26.4495 511.4004 511.5129 511.9193
0.050000 0.000000 0.050000
26.9505 29.5968 52.6713 509.9478 510.1782 511.4153
0.075000 0.000000 0.075000
40.1998 44.5049 78.4401 507.5302 507.9338 510.5510
0.100000 0.000000 0.100000
53.1822 59.4816 103.5372 504.2573 504.7890 509.1783
0.125000 0.000000 0.125000
65.8202 74.4529 127.7534 500.2712 500.7361 507.1747
0.150000 0.000000 0.150000
78.0464 89.2831 150.8955 495.7387 495.7864 504.4527
0.175000 0.000000 0.175000
89.8017 103.7863 172.7921 489.9298 490.8924 500.9843
0.200000 0.000000 0.200000
101.0300 117.7494 193.3028 483.2289 485.9275 496.8179
0.225000 0.000000 0.225000
111.6745 130.9627 212.3267 475.7292 481.0757 492.0785
Input
# Frequency[cm^-1] DOS PDOS
-1.2837868828E-05 0.0000000000E+00 0.0000E+00 0.0000E+00
9.9998716213E-01 1.3049302005E-07 6.5247E-08 6.5247E-08
1.9999871621E+00 5.2197461596E-07 2.6099E-07 2.6099E-07
2.9999871621E+00 1.1744447878E-06 5.8722E-07 5.8722E-07
3.9999871621E+00 2.0879035354E-06 1.0440E-06 1.0440E-06
4.9999871621E+00 3.2623508590E-06 1.6312E-06 1.6312E-06
5.9999871621E+00 4.6977867584E-06 2.3489E-06 2.3489E-06
6.9999871621E+00 6.3942112337E-06 3.1971E-06 3.1971E-06
7.9999871621E+00 8.3516242848E-06 4.1758E-06 4.1758E-06
8.9999871621E+00 1.0570025912E-05 5.2850E-06 5.2850E-06
9.9999871621E+00 1.3049416115E-05 6.5247E-06 6.5247E-06
1.0999987162E+01 1.5789794894E-05 7.8949E-06 7.8949E-06
1.1999987162E+01 1.8791162248E-05 9.3956E-06 9.3956E-06
1.2999987162E+01 2.2053518179E-05 1.1027E-05 1.1027E-05
1.3999987162E+01 2.5576862685E-05 1.2788E-05 1.2788E-05
1.4999987162E+01 2.9361195768E-05 1.4681E-05 1.4681E-05
Output text
<comment class="example.output" id="qespresso.phonon">
<module id="qespresso.phonon">
<scalar dataType="xsd:integer" dictRef="qex:nbnd">6</scalar>
<scalar dataType="xsd:integer" dictRef="qex:nks">202</scalar>
<matrix cols="3" dataType="xsd:double" dictRef="cc:coord" rows="10">0.000000 0.000000 0.000000 0.025000 0.000000 0.025000 0.050000 0.000000 0.050000 0.075000 0.000000 0.075000 0.100000 0.000000 0.100000 0.125000 0.000000 0.125000 0.150000 0.000000 0.150000 0.175000 0.000000 0.175000 0.200000 0.000000 0.200000 0.225000 0.000000 0.225000</matrix>
<matrix cols="6" dataType="xsd:double" dictRef="qex:flevel" rows="10">-0.0000 -0.0000 0.0000 511.8725 511.8725 512.1798 13.5205 14.7719 26.4495 511.4004 511.5129 511.9193 26.9505 29.5968 52.6713 509.9478 510.1782 511.4153 40.1998 44.5049 78.4401 507.5302 507.9338 510.5510 53.1822 59.4816 103.5372 504.2573 504.7890 509.1783 65.8202 74.4529 127.7534 500.2712 500.7361 507.1747 78.0464 89.2831 150.8955 495.7387 495.7864 504.4527 89.8017 103.7863 172.7921 489.9298 490.8924 500.9843 101.0300 117.7494 193.3028 483.2289 485.9275 496.8179 111.6745 130.9627 212.3267 475.7292 481.0757 492.0785</matrix>
</module>
</comment>
Output text
<comment class="example.output" id="qespresso.phonon2">
<module id="qespresso.phonon">
<array dataType="xsd:double" dictRef="cc:frequency" size="16">-1.2837868828E-05 9.9998716213E-01 1.9999871621E+00 2.9999871621E+00 3.9999871621E+00 4.9999871621E+00 5.9999871621E+00 6.9999871621E+00 7.9999871621E+00 8.9999871621E+00 9.9999871621E+00 1.0999987162E+01 1.1999987162E+01 1.2999987162E+01 1.3999987162E+01 1.4999987162E+01</array>
<array dataType="xsd:double" dictRef="qex:dos" size="16">0.0000000000E+00 1.3049302005E-07 5.2197461596E-07 1.1744447878E-06 2.0879035354E-06 3.2623508590E-06 4.6977867584E-06 6.3942112337E-06 8.3516242848E-06 1.0570025912E-05 1.3049416115E-05 1.5789794894E-05 1.8791162248E-05 2.2053518179E-05 2.5576862685E-05 2.9361195768E-05</array>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*.plot\snbnd.*" endPattern="~" endOffset="1"> <record>.*nbnd\s*={I, qex:nbnd},\s*nks\s*={I, qex:nks}.*</record> <templateList> <template pattern="\s{9,}\S+.*" endPattern="\s{9,}\S+.*" endPattern2="~" repeat="*"> <record id="kpoint">{3F,cc:coord}</record> <record repeat="*" makeArray="true" id="energy">{1_10F,qex:flevel}</record> <transform process="move" xpath=".//cml:array[@dictRef='qex:benergy']" to=".//cml:list[@cmlx:templateRef='kpoint']" />
</template>
</templateList> <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='cc:coord']" dictRef="cc:coord" /> <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='qex:flevel']" dictRef="qex:flevel" /> <transform process="pullup" xpath=".//cml:scalar" repeat="3" /> <transform process="pullup" xpath=".//cml:matrix" repeat="3" />
</template> <template pattern=".*Frequency.*DOS.*PDOS.*" endPattern="~" endOffset="1"> <record /> <record repeat="*" makeArray="true">{E,cc:frequency}{E,qex:dos}.*</record> <transform process="pullup" xpath=".//cml:array" repeat="2" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />