step
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
CASTEP log |
id |
step |
name |
Geometry optimization step |
pattern |
\s*\={10,}.*$\s*Starting\sLBFGS\siteration.* |
endPattern |
\s*\={10,}.*$\s*Starting\sLBFGS\siteration.* |
endPattern2 |
\s*\={10,}.*$\s*LBFGS:\sFinal\sConfiguration:.* |
endOffset |
0 |
repeat |
* |
xml:base |
geomopt/step.xml |
Input
--------------------------------------------------------------------------------
LBFGS: starting iteration 3 with trial guess (lambda= 1.000000)
--------------------------------------------------------------------------------
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
5.5064821 0.0000000 0.0000000 1.141052528 -0.000000000 -0.000000000
0.0000000 5.5064821 0.0000000 -0.000000000 1.141052528 -0.000000000
0.0000000 0.0000000 5.5064821 -0.000000000 -0.000000000 1.141052528
Lattice parameters(A) Cell Angles
a = 5.506482 alpha = 90.000000
b = 5.506482 beta = 90.000000
c = 5.506482 gamma = 90.000000
Current cell volume = 166.963943 A**3
density = 1.345680 amu/A**3
= 2.234554 g/cm^3
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.36277136E+003 0.00000000E+000 15.57 <-- SCF
1 -1.36277138E+003 4.52645708E+000 2.25477017E-006 15.67 <-- SCF
2 -1.36277138E+003 4.52645708E+000 5.34574840E-009 15.76 <-- SCF
3 -1.36277138E+003 4.52651175E+000 -9.33087422E-008 15.85 <-- SCF
4 -1.36277138E+003 4.52689069E+000 -3.37753436E-007 15.95 <-- SCF
5 -1.36277138E+003 4.52684314E+000 4.91187431E-009 16.04 <-- SCF
------------------------------------------------------------------------ <-- SCF
Integrated Spin Density = -0.313928E-14 hbar/2
Integrated |Spin Density| = 0.119664E-09 hbar/2
Final energy, E = -1362.771379538 eV
Final free energy (E-TS) = -1362.771379538 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1362.771379538 eV
*********** Symmetrised Stress Tensor ***********
* *
* Cartesian components (GPa) *
* --------------------------------------------- *
* x y z *
* *
* x 0.003277 0.000000 0.000000 *
* y 0.000000 0.003277 0.000000 *
* z 0.000000 0.000000 0.003277 *
* *
* Pressure: -0.0033 *
* *
*************************************************
+------------+-------------+-------------+-----------------+ <-- min LBFGS
| Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+------------+-------------+-------------+-----------------+ <-- min LBFGS
| previous | 0.000000 | 0.001975 | -1362.754500 | <-- min LBFGS
| trial step | 1.000000 | -0.000214 | -1362.754506 | <-- min LBFGS
+------------+-------------+-------------+-----------------+ <-- min LBFGS
LBFGS: finished iteration 3 with enthalpy= -1.36275451E+003 eV
+-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
| Parameter | value | tolerance | units | OK? | <-- LBFGS
+-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
| dE/ion | 7.256316E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
| Smax | 3.277018E-003 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
LBFGS: Geometry optimization completed successfully.
================================================================================
LBFGS: Final Configuration:
Output text
1<comment class="example.output" id="step">
2 <module cmlx:templateRef="step">
3 <module cmlx:templateRef="scf">
4 <list cmlx:templateRef="scftable">
5 <array dataType="xsd:string" dictRef="x:step" size="6">0 1 2 3 4 5</array>
6 <array dataType="xsd:double" dictRef="cc:finalEnergy" size="6" units="nonsi:electronvolt">-1.36277136E+003 -1.36277138E+003 -1.36277138E+003 -1.36277138E+003 -1.36277138E+003 -1.36277138E+003</array>
7 <array dataType="xsd:double" dictRef="ca:efermi" size="6" units="nonsi:electronvolt">0.00000000E+000 4.52645708E+000 4.52645708E+000 4.52651175E+000 4.52689069E+000 4.52684314E+000</array>
8 </list>
9 <scalar dataType="xsd:double" dictRef="cc:finalEnergy" units="nonsi:electronvolt">-1362.771379538</scalar>
10 <scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-1362.771379538</scalar>
11 <scalar dataType="xsd:string" dictRef="cc:scfConverged">Geometry optimization completed successfully.</scalar>
12 </module>
13 </module>
14
15 </comment>
Template definition
1<templateList> <template id="scf" pattern="\s*SCF\sloop.*" endPattern="\s*-{10,}.*$\s*"> <record repeat="3" /> <record id="scftable" repeat="*" makeArray="true">{A,x:step}{E,cc:finalEnergy}{E,ca:efermi}.*</record> <transform process="setValue" xpath=".//cml:array[@dictRef='x:step']" value="$string(replace(., 'Initial', '0'))" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='cc:finalEnergy' or @dictRef='ca:efermi']" value="nonsi:electronvolt" />
2 </template> <template id="energy" pattern="\s*Final\senergy.*" endPattern="\s*"> <record>\s*Final\senergy,\sE\s*={F,cc:finalEnergy}.*</record> <record>\s*Final\sfree\senergy\s\(E\-TS\)\s*={F,cc:freeEnergy}.*</record> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />
3 </template> <template id="converged" pattern="\s*LBFGS:\s*Geometry\soptimization\scompleted\ssuccessfully.*" endPattern="\s*"> <record>\s*LBFGS:\s{X,cc:scfConverged}</record>
4 </template>
5
6 </templateList>
7<transform process="move" xpath=".//cml:module[@cmlx:templateRef='energy']//cml:scalar" to=".//cml:module[@cmlx:templateRef='scf']" />
8<transform process="move" xpath=".//cml:module[@cmlx:templateRef='converged']//cml:scalar" to=".//cml:module[@cmlx:templateRef='scf']" />
9<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
10<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
11<transform process="delete" xpath=".//cml:module[count(*) = 0]" />