qespresso.bands¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | QuantumEspresso bands |
| id | qespresso.bands |
| name | QuantumEspresso bands |
| xml:base | topTemplate.xml |
Input
&plot nbnd= 34, nks= 202 /
0.000000 0.000000 0.000000
-91.768 -91.768 -91.731 -91.731 -91.731 -20.772 -4.487 -3.537 -2.948 -2.948
-2.948 8.069 8.069 8.069 11.211 11.211 11.211 14.016 14.016 14.016
14.245 14.640 14.640 14.640 17.785 17.785 18.624 23.759 23.759 23.759
27.589 27.589 27.589 34.835
0.025000 -0.014434 0.020412
-91.768 -91.768 -91.731 -91.731 -91.731 -20.771 -4.525 -3.542 -2.952 -2.952
-2.907 8.078 8.078 8.086 11.186 11.216 11.216 14.014 14.016 14.016
14.246 14.626 14.637 14.637 17.795 17.800 18.652 23.742 23.745 23.745
27.580 27.597 27.597 34.892
0.050000 -0.028868 0.040825
-91.768 -91.768 -91.731 -91.731 -91.731 -20.767 -4.630 -3.557 -2.963 -2.963
-2.792 8.107 8.107 8.137 11.112 11.231 11.231 14.007 14.018 14.018
14.249 14.589 14.628 14.628 17.825 17.841 18.734 23.691 23.704 23.704
27.555 27.622 27.622 35.056
0.075000 -0.043301 0.061237
-91.768 -91.768 -91.731 -91.731 -91.731 -20.759 -4.778 -3.581 -2.980 -2.980
-2.628 8.155 8.155 8.221 10.993 11.254 11.254 13.997 14.020 14.020
14.255 14.534 14.613 14.613 17.875 17.903 18.865 23.607 23.637 23.637
27.525 27.661 27.661 35.311
0.100000 -0.057735 0.081650
-91.768 -91.768 -91.731 -91.731 -91.731 -20.750 -4.950 -3.613 -3.004 -3.004
-2.433 8.222 8.222 8.336 10.833 11.285 11.285 13.984 14.022 14.022
14.263 14.470 14.592 14.592 17.943 17.973 19.040 23.489 23.548 23.548
27.505 27.712 27.712 35.623
Output text
<comment class="example.output" id="qespresso.bands">
<module id="qespresso.bands">
<scalar dataType="xsd:integer" dictRef="qex:nbnd">34</scalar>
<scalar dataType="xsd:integer" dictRef="qex:nks">202</scalar>
<matrix cols="3" dataType="xsd:double" dictRef="cc:coord" rows="5">0.000000 0.000000 0.000000 0.025000 -0.014434 0.020412 0.050000 -0.028868 0.040825 0.075000 -0.043301 0.061237 0.100000 -0.057735 0.081650</matrix>
<matrix cols="34" dataType="xsd:double" dictRef="cc:eigen" rows="5">-91.768 -91.768 -91.731 -91.731 -91.731 -20.772 -4.487 -3.537 -2.948 -2.948 -2.948 8.069 8.069 8.069 11.211 11.211 11.211 14.016 14.016 14.016 14.245 14.640 14.640 14.640 17.785 17.785 18.624 23.759 23.759 23.759 27.589 27.589 27.589 34.835 -91.768 -91.768 -91.731 -91.731 -91.731 -20.771 -4.525 -3.542 -2.952 -2.952 -2.907 8.078 8.078 8.086 11.186 11.216 11.216 14.014 14.016 14.016 14.246 14.626 14.637 14.637 17.795 17.800 18.652 23.742 23.745 23.745 27.580 27.597 27.597 34.892 -91.768 -91.768 -91.731 -91.731 -91.731 -20.767 -4.630 -3.557 -2.963 -2.963 -2.792 8.107 8.107 8.137 11.112 11.231 11.231 14.007 14.018 14.018 14.249 14.589 14.628 14.628 17.825 17.841 18.734 23.691 23.704 23.704 27.555 27.622 27.622 35.056 -91.768 -91.768 -91.731 -91.731 -91.731 -20.759 -4.778 -3.581 -2.980 -2.980 -2.628 8.155 8.155 8.221 10.993 11.254 11.254 13.997 14.020 14.020 14.255 14.534 14.613 14.613 17.875 17.903 18.865 23.607 23.637 23.637 27.525 27.661 27.661 35.311 -91.768 -91.768 -91.731 -91.731 -91.731 -20.750 -4.950 -3.613 -3.004 -3.004 -2.433 8.222 8.222 8.336 10.833 11.285 11.285 13.984 14.022 14.022 14.263 14.470 14.592 14.592 17.943 17.973 19.040 23.489 23.548 23.548 27.505 27.712 27.712 35.623</matrix>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*.plot\snbnd.*" endPattern=".*" endOffset="0"> <record>.*nbnd\s*={I, qex:nbnd},\s*nks\s*={I, qex:nks}.*</record>
</template> <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,cc:eigen}</record> <transform process="move" xpath=".//cml:array[@dictRef='qex:benergy']" to=".//cml:list[@cmlx:templateRef='kpoint']" />
</template> <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='cc:coord']" dictRef="cc:coord" /> <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='cc:eigen']" dictRef="cc:eigen" /> <transform process="pullup" xpath=".//cml:scalar" repeat="3" /> <transform process="pullup" xpath=".//cml:matrix" repeat="3" /> <transform process="delete" xpath=".//cml:module" />
</templateList>