need exaplme file of USPEX with SIESTA

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Zabihollah

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Aug 28, 2016, 5:52:43 AM8/28/16
to USPEX
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


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