Errors during variable composition calculation.

[Pranab Gain]

hello,
I submitted a job in USPEX to predict the crystal structures using Na and Cl atoms, and opted for variable composition method. However, the job does not start. I viewed the log file and it shows following errors.

Undefined function or variable 'tempCom'.

Error in createORG_AbinitCode (line 91)
ORG_STRUC.commandExecutable=tempCom;

Error in createORGStruc (line 90)
createORG_AbinitCode(inputFile);

Error in Start (line 51)
createORGStruc(inputFile);
 


Can you please tell me what could be wrong? Did i put anything wrong in INPUT.txt file? Or did i miss anything vital in the INPUT.txt ?  Bellow is the INPUT.txt file.




*           TYPE OF RUN AND SYSTEM             *
************************************************
************************************************
USPEX     : calculationMethod
301       : calculationType
1         : optType


% atomType
Na Cl
% EndAtomType

%numSpecies
1 0
0 1
% EndNumSpecies

20        : ExternalPressure

************************************************
*                POPULATION                    *
************************************************
20        : populationSize
20        : initialPopSize
20        : numGenerations
10        : stopCrit

************************************************
*  Survival of the fittest and selection       *
************************************************
0.7       : bestFrac
3         : keepBestHM
0         : reoptOld

************************************************
* Structure generation and variation operators *
************************************************
% symmetries
168-194
% EndSymmetries

0.40      : fracGene
0.20      : fracRand
0.20      : fracPerm
0.20      : fracAtomsMut
0.00      : fracLatMut
1         : AutoFrac

*************************************************
*            Constraints                        *
*************************************************
% IonDistances
0.6 0.6
0.0 0.6
% EndDistances

*************************************************
*              Cell                             *
*************************************************
% Laticevalues
30 13
% Endvalues

*************************************************
* Details of ab initio calculations             *
*************************************************
% abinitioCode
1 1 1 (1 1)
% ENDabinit

% KresolStart
0.16 0.14 0.12 0.10 0.09        (0.2 to 0.02)
% Kresolend
1         : numParallelCalcs
0         : whichCluster
11        : firstGeneMax
10        : minAt
20        : maxAt

% specificTrans
1 2
% EndTransSpecific


Thanks in advance for the help and advice.
Regards
Pranab Gain

[Mahdi Davari]

When using whichcluster = 0, you need to specify your executable command:

look at the manual in:

http://uspex-team.org/online_utilities/uspex_manual/sect0024.html   

% commandExecutable

YOU NEED TO PUT EXECUTABLE COMMAND HERE

 % EndExecutable

I have modified your input as below:

###

11        : firstGeneMax

10        : minAt

20        : maxAt

*************************************************

*            Constraints                        *

*************************************************

% IonDistances

0.6 0.6

0.0 0.6

% EndDistances

*************************************************

* Details of ab initio calculations             *

*************************************************

% abinitioCode

1 1 1 1 1

% ENDabinit

% commandExecutable

vasp > output

% EndExecutable

% KresolStart

0.16 0.14 0.12 0.10 0.09

% Kresolend

1         : numParallelCalcs

0         : whichCluster

--
You received this message because you are subscribed to the Google Groups "USPEX" group.
To unsubscribe from this group and stop receiving emails from it, send an email to uspex+un...@googlegroups.com.
For more options, visit https://groups.google.com/d/optout.