EX13 example for Molecular crystal structure (EX11) generation

[Anna Hirsch]

Dear all,

I am interesting in generating additional structures for a molecular crystal without optimizing them, i.e. no use of external code, similar to EX13 but for a molecular crystal.

I tried to do it for EX11-(3D-molecules urea):

1)I removed the last column in the MOL_1 file (as it was related to the tinker program)

2)I added in the INPUT.txt file the lines:

%optType
-4
% EndOptType

3) Changed the external code definitions:

% abinitioCode
0
% ENDabinit

But the calculation is stopped with the following errors:

Reference to non-existent field 'MOLCENTER'.
Error in Fp_analysis_310 (line 12)

Error in ReadJobs (line 99)

Error in LocalRelaxation (line 20)

Error in EA_310 (line 11)

Error in Start (line 52)

Error in USPEX (line 39)

I also tried to add a Seed file of urea, to specify the cell, but it seems that nothing works.

I would be very grateful for your suggestions,

Thank you,

Anna

[Daniel Kozuch]

I am having the same problem. Was this ever resolved?

Best,

Dan

[Manuel Pérez]

Hi, did you manage to solve the problem? 

Seems like I am having the same issue. For a molecular crystal with 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