MATLAB: nonExistentField for molecular crystal

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Manuel Pérez

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Feb 2, 2023, 2:41:25 AM2/2/23
to USPEX
Hi, 

I am trying to optimize a molecular crystal using the following input: 

*      TYPE OF RUN AND SYSTEM            *
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
310   : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
1     : AutoFrac

% optType
enthalpy
% EndOptType

% atomType
C H
% EndAtomType

% numSpecies
4
% EndNumSpecies
******************************************
*               POPULATION               *
******************************************
20    : populationSize
20    : initialPopSize
20    : numGenerations
6     : stopCrit
1     : reoptOld
******************************************
*          VARIATION OPERATORS           *
******************************************
0.50  : fracGene
0.20  : fracRand
0.10  : fracAtomsMut
0.20  : fracRotMut
0.00  : fracPerm
0.00  : fracLatMut
****************************************
*             CONSTRAINTS              *
****************************************
% IonDistances
2.0 1.2
1.2 0.7
% EndDistances

% MolCenters
2.8
% EndMol
*****************************************
*   DETAILS OF AB INITIO CALCULATIONS   *
*****************************************
% abinitioCode
0 0 0 0
% ENDabinit

1     : whichCluster


However, I get the following errors with MATLAB:

Reference to non-existent field 'MOLCENTER'.
Error in Fp_analysis_310 (line 12)
Error in ReadJobs (line 101)
Error in LocalRelaxation (line 52)
Error in EA_310 (line 11)
Error in Start (line 64)
Error in USPEX (line 39)
MATLAB:nonExistentField

Has anyone encountered this issue before? 

Thanks in advance
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