Error in running in a quasibinary system.
Hong-Ying Chen
Dear USPEX community,
I am a new user for USPEX 10.4.1.
I am trying to calculate a quasibinary system (ZrN-HfN > (ZrxHf1-x)N) using USPEX. For the system, I found a reference that has been done is attached (Fig1).
For the system, I want to repeat it by USPEX.
For that, I have consulted the EX-12 (Mo-B system) and EX-31 (2D Sn-S).
Therefore, I modified the INPUT.txt from EX-12 (Mo-B system) is below.
Now I am facing problems,
1. How to modify INPUT.txt for a quasibinary system?
Here, I tried using the keyblock of % numSpecies
% numSpecies
1 0 1 --> ZrN
0 1 1 --> HfN
% EndNumSpecies
Does it is correct? If not, how to modify the parameter for a quasibinary system?
2. When the USPEX runs, an Warning message was recorded.
==== USPEX WARNING ====
Random : Can not randomly generate a structure after 5 minutes. The minimum distance threshold will be lowered by 0.1!
Random : Please check your IonDistances parameter.
For that, I increase the IonDisatces from default to 2.5A in the keybolck of % IonDistances.
% IonDistances
2.5 2.5 2.5
2.5 2.5 2.5
2.5 2.5 2.5
% EndDistances
However, the Warning still exists.
What to do in this case?
I would appreciate any help.
Thank you.
#INPUT.txt
******************************************
* TYPE OF RUN AND SYSTEM *
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
301 : calculationType
1 : AutoFrac
% symmetries
2-225
% EndSymmetries
% optType (1=enthalpy, 2=volume, 3=hardness, 4=struc_order, 5=aver_dist)
1
% EndOptType
% atomType
Zr Hf N
% EndAtomType
% numSpecies
1 0 1
0 1 1
% EndNumSpecies
11 : firstGeneMax
8 : minAt
16 : maxAt
% IonDistances
2.5 2.5 2.5
2.5 2.5 2.5
2.5 2.5 2.5
% EndDistances
******************************************
* POPULATION *
******************************************
120 : populationSize
200 : initialPopSize
30 : numGenerations
10 : stopCrit
0 : reoptOld
0.50 : bestFrac
******************************************
* VARIATION OPERATORS *
******************************************
0.50 : fracGene
0.30 : fracRand
0.00 : fracPerm
0.10 : fracLatMut
0.10 : fracAtomsMut
*****************************************
* DETAILS OF AB INITIO CALCULATIONS *
*****************************************
% abinitioCode
1 1 1 1
% ENDabinit
% commandExecutable
mpirun vasp_std > log
% EndExecutable
% KresolStart
0.14 0.12 0.10 0.08
% Kresolend
1 : numParallelCalcs
0 : whichCluster
