Dear Sir/Madam,
I have optimized a 2D structure and now I want to check the effect of the
electric field on it. The electric field is applied on the optimized
geometry and subsequently we have reoptimized the structure. But for an
electric field upto +0.3 V the job is completed successfully but when I am
applying electric field +0.4 V or above the job is terminated and the same
is the case for negative electric fields also.
The input and corresponding input is given below:
Input:
# System Descriptor
SystemName Au-m-GGA
SystemLabel Au-m-GGA
NumberOfAtoms 26
NumberOfSpecies 1
%block Chemical_Species_Label
1 6 C
%endblock Chemical_Species_Label
%block PAO.BasisSizes
C DZP
%endblock PAO.BasisSizes
AtomicCoordinatesFormat Ang
AtomicCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
3.78005862 1.61529929 11.50023781 1 1 C
6.57415955 8.73650716 11.49799556 1 2 C
1.61553822 6.57027182 8.68136550 1 3 C
8.73472055 3.77673023 8.68241396 1 4 C
0.21939416 0.21671481 10.09517343 1 5 C
5.17565910 5.17566955 10.09319694 1 6 C
4.19759556 2.94827024 11.22988142 1 7 C
4.64649823 4.03440790 10.87924527 1 8 C
6.15506182 7.40391635 11.22765445 1 9 C
5.70516373 6.31821165 10.87716784 1 10 C
7.40124701 4.19583736 8.94867400 1 11 C
6.31572365 4.64702927 9.29991588 1 12 C
2.94910635 6.15163398 8.94762998 1 13 C
4.03533750 5.70220162 9.29891181 1 14 C
1.19685865 7.90386972 8.94735967 1 15 C
0.74733664 8.99015949 9.29833433 1 16 C
5.62255148 9.68924527 11.74203733 1 17 C
4.73276947 0.66373959 11.74459753 1 18 C
0.66229902 5.61706032 8.43658388 1 19 C
9.68790048 4.72974116 8.43598646 1 20 C
1.36177440 0.74640359 10.87924369 1 21 C
2.44747965 1.19630199 11.22975216 1 22 C
8.99345806 9.60243869 10.87705213 1 23 C
7.90722002 9.15384380 11.22768929 1 24 C
9.60490024 1.35778339 9.30034134 1 25 C
9.15369725 2.44327772 8.94899897 1 26 C
%endblock AtomicCoordinatesAndAtomicSpecies
LatticeConstant 1.00 Ang
%block LatticeVectors
9.914207 0.001153 -0.001408
0.001153 9.913773 -0.002727
-0.002935 -0.005685 20.164969
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
14 0 0 0.0
0 14 0 0.0
0 0 2 0.0
%endblock kgrid_Monkhorst_Pack
%block ExternalElectricField
0.000 0.000 0.400 V/Ang
%endblock ExternalElectricField
XC.functional GGA
XC.authors PBE
SpinPolarized .true.
MeshCutoff 350. Ry
MaxSCFIterations 300
DM.MixingWeight 0.05
DM.Tolerance 5.d-5
DM.NumberPulay 5
SolutionMethod diagon
ElectronicTemperature 300 K
MD.TypeOfRun cg
MD.VariableCell .true.
MD.NumCGsteps 800
MD.MaxForceTol 0.01 eV/Ang
UseSavedData .true.
WriteCoorInitial
WriteCoorStep
WriteCoorXmol .true.
WriteKpoints .true.
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
WriteMullikenPop 1
WriteMDCoorXmol .false.
WriteMDhistory .false.
DM.UseSaveDM
MD.UseSaveXV .true.
SaveRho
SaveDeltaRho
SaveElectrostaticPotential .true.
WriteSiestaDim .true.
Output:
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:
122 178
New grid distribution: 1
1 1: 60 1: 60 1: 20
InitMesh: MESH = 120 x 120 x 40 = 576000
InitMesh: (bp) = 60 x 60 x 20 = 72000
InitMesh: Mesh cutoff (required, used) = 350.000 387.028 Ry
ExtMesh (bp) on 0 = 124 x 124 x 84 = 1291584
PhiOnMesh: Number of (b)points on node 0 = 72000
PhiOnMesh: nlist on node 0 = 4018350
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000
eV/Ang/e
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000
eV/Ang/e
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV) dHmax(eV)
scf: 1 -4179.287067 -4180.890970 -4180.890971 0.265766
-4.887503 1.739345
spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000
66190,6
Bot
Jyotirmoy Deb
DST-INSPIRE Senior Research Fellow
Department of Physics
Assam University, Silchar
Assam, India-788011
Ph. No: +919435589869
Email: deb.jyotirmo...@gmail.com
jyotirmoy....@aus.ac.in
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
