Dear all
I am trying to do a calculation test with USPEX and SIESTA. For the first, I couldn't find any example of USPEX with SIESTA. I tried to make input file for this calculations, but I got a below error in the output file:
Local optimization finished -------------------------
--------------------------------------------------------------------------------
---------------------------- SUMMARY of Generation 1 ---------------------------
Too many structures have errors or failed the constraints after optimization.
Please check the input files. The calculation has to stop.
Possible reasons: badly tuned optimization parameters or unreasonable contraints.
Here is the INPUT.txt and input.fdf files.
I need a example file of USPEX with siesta.
INPUT.TXT file:
******************************************
* TYPE OF RUN AND SYSTEM *
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
-200 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
1 : optType (1=enthalpy, 2=volume, 3=hardness, 4=struc_order,7=gap, ...)
2.0 : thicknessS
1 : AutoFrac
% vacuumSize
8 9 10 12 15
% endVacuumSize
% atomType
B N
% EndAtomType
% numSpecies
12 12
% EndNumSpecies
******************************************
* POPULATION *
******************************************
40 : populationSize (how many individuals per generation)
50 : initialPopSize
40 : numGenerations (how many generations shall be calculated)
8 : stopCrit
1 : reoptOld
0.6 : bestFrac
******************************************
* VARIATION OPERATORS *
******************************************
0.40 : fracGene (fraction of generation produced by heredity)
0.30 : fracRand (fraction of generation produced randomly from space groups)
0.20 : fracAtomsMut (fraction of the generation produced by softmutation)
0.10 : fracLatMut (fraction of the generation produced by softmutation)
****************************************
* CONSTRAINTS *
****************************************
% IonDistances
1.4 1.2
1.2 1.0
% EndDistances
*****************************************
* DETAILS OF AB INITIO CALCULATIONS *
*****************************************
% abinitioCode
2 2 2 2 2
% ENDabinit
% commandExecutable
siesta <input.fdf> output
% EndExecutable
*******************************************
% Latticevalues
120.00
% Endvalues
% KresolStart
0.14 0.13 0.10 0.08 0.07
% Kresolend
2 : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)
1 : numParallelCalcs
input.fdf file:
SystemLabel BN
NumberOfAtoms 24
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 5 B
2 7 N
%endblock ChemicalSpeciesLabel
*******************************************
PAO.BasisType split
PAO.BasisSize DZP
SolutionMethod diagon
PAO.SplitNorm 0.150000
PAO.EnergyShift 0.020000 Ry
Harris_functional false
XC.functional GGA
XC.Authors PBE
SpinPolarized true
MeshCutoff 150.0 Ry
kgrid_cutoff 0.000000 Bohr
ElectronicTemperature 300.000000 K
***********************************************************
MaxSCFIterations 400
DM.NumberPulay 5
DM.MixingWeight 0.10000
MD.TypeOfRun CG
MD.VariableCell false
MD.NumCGsteps 500
MD.MaxCGDispl 0.200000 Bohr
MD.PreconditionVariableCell 5.000000 Ang
MD.MaxStressTol 1.000000 GPa
%block MD.TargetStress
-1.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000
%endblock MD.TargetStress
MD.MaxForceTol 0.040000 eV/Ang
***********************************************************
UseSaveData false
WriteCoorInital true
WriteCoorStep true
WriteForces true
WriteKpoints true
WriteEigenvalues true
WriteKbands true
WriteBands true
WriteWaveFunctions true
WriteMullikenPop 1
WriteDM true
WriteCoorXmol true
WriteCoorCerius true
WriteMDXmol true
WriteMDhistory true
NumberOfAtoms 24
NumberOfSpecies 2
LatticeConstant 1 Ang
%block LatticeVectors
5.885660 0.000000 0.000000
-2.942830 5.097131 0.000000
0.000000 0.000000 10.000000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.991630 0.617460 0.441194 1
0.382540 0.374160 0.441194 1
0.625840 0.008370 0.441194 1
0.332440 0.068110 0.551700 1
0.931890 0.264320 0.551700 1
0.735680 0.667560 0.551700 1
0.000000 0.000000 0.547750 1
0.333330 0.666670 0.451244 1
0.666670 0.333330 0.474654 1
0.551260 0.753990 0.536428 1
0.246010 0.797270 0.536428 1
0.202730 0.448740 0.536428 1
0.087540 0.855770 0.482414 2
0.144230 0.231760 0.482414 2
0.768240 0.912460 0.482414 2
0.206260 0.104790 0.461642 2
0.895210 0.101470 0.461642 2
0.898530 0.793740 0.461642 2
0.693180 0.150390 0.539896 2
0.849610 0.542790 0.539896 2
0.457210 0.306820 0.539896 2
0.482400 0.980730 0.543854 2
0.019270 0.501660 0.543854 2
0.498340 0.517600 0.543854 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
2 0 0 0.0
0 2 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
Regards,
Zabiollah