Dear Siesta users
I started calculation about Bismuth in Silicon. I downloaded
pseudopotential for Bi from the SIESTA webpage, but after siesta reads
input file, the calculation suddenly stops when the pseudopotentil for
Bi is being read.
I know that pseudopotential for Si is ok, because I did some simulations
involving silicon before and everything was good.
I think the problem is about the format of pseudopotential file for Bi,
but I don't know how to fix it.
Does anybody have an idea how to solve it?
I also attached the output file.
Thank you very much in advance.
Cheers,
Bozo
Taking nodenames from
"/home/bozidar/Marshall/Bi_in_Si/244.node00.kcl.ac.uk.conf", number of nodes
specified by -np
/opt/scali/bin/mpimon -stdin all /home/bozidar/bin/siesta -- n02 1 n02 1
SIESTA 1.3 -- [Release] (30 Jul 2003)
Architecture : pgf90-mpich
Compiler flags: mpif90 -fast
PARALLEL version
* Running on 2 nodes in parallel
>> Start of run: 5-OCT-2006 7:28:58
***********************
* WELCOME TO SIESTA *
***********************
WARNING: Siesta is reading its input from file INPUT_DEBUG
************************** Dump of input data file ****************************
# Label
SystemLabel Bi_in_Si
# Optimisation
MD.TypeOfRun CG
MD.NumCGSteps 150
MD.MaxForceTol 0.01 eV/Ang
MD.VariableCell true
MD.MaxStressTol 100 bar
# SCF
SolutionMethod diagon
kgrid_cutoff 1.0 Ang
MaxSCFIterations 200
DM.MixingWeight 0.10
DM.NumberPulay 3
SpinPolarized false
# Basis set
MeshCutoff 170 Ry
PAO.EnergyShift 0.01 Ry
PAO.BasisSize DZP
#PAO.SplitNorm 0.15
# Functional
XC.Functional GGA
XC.Authors PBE
# I/O
LongOutput true
UseSaveData false
NumberOfSpecies 2
NumberOfAtoms 64
%block ChemicalSpeciesLabel
1 14 Si
2 83 Bi
%endblock ChemicalSpeciesLabel
LatticeConstant 1.00000 Ang
%block LatticeVectors
11.043014 0.00 0.00
0.00 11.043014 0.00
0.00 0.00 11.043009
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
-0.00000567 -0.00000859 -0.00002005 1 # Si 1
1.38038235 1.38037823 1.38036897 1 # Si 2
2.76075848 2.76075650 -0.00001971 1 # Si 3
4.14112182 4.14112250 1.38037668 1 # Si 4
-0.00000775 2.76075606 2.76075324 1 # Si 5
1.38038638 4.14112288 4.14112765 1 # Si 6
2.76075870 -0.00001145 2.76075387 1 # Si 7
4.14112220 1.38038266 4.14112805 1 # Si 8
5.52150958 -0.00001113 -0.00001881 1 # Si 9
6.90188785 1.38037521 1.38036817 1 # Si 10
8.28225216 2.76075320 -0.00002085 1 # Si 11
9.66261625 4.14112039 1.38037155 1 # Si 12
5.52151176 2.76075277 2.76075210 1 # Si 13
6.90189150 4.14112111 4.14112799 1 # Si 14
8.28225312 -0.00001467 2.76075230 1 # Si 15
9.66261436 1.38037947 4.14112697 1 # Si 16
-0.00000810 5.52151198 -0.00001950 1 # Si 17
1.38037922 6.90189104 1.38036724 1 # Si 18
2.76075486 8.28225329 -0.00002255 1 # Si 19
4.14112104 9.66261456 1.38036914 1 # Si 20
-0.00001073 8.28225370 2.76075032 1 # Si 21
1.38038358 9.66261258 4.14112543 1 # Si 22
2.76075545 5.52151347 2.76075143 1 # Si 23
4.14112129 6.90189261 4.14112751 1 # Si 24
5.52150822 5.52150909 -0.00001749 1 # Si 25
6.90188714 6.90189042 1.38036878 1 # Si 26
8.28224916 8.28224996 -0.00002361 1 # Si 27
9.66261584 9.66261354 1.38036341 1 # Si 28
5.52150866 8.28225081 2.76074921 1 # Si 29
6.90188742 9.66261161 4.14112649 1 # Si 30
8.28225061 5.52151038 2.76074955 1 # Si 31
9.66261326 6.90189036 4.14112617 1 # Si 32
-0.00000608 -0.00000994 5.52151657 1 # Si 33
1.38038087 1.38037595 6.90189628 1 # Si 34
2.76075695 2.76075362 5.52152168 1 # Si 35
4.14112329 4.14112175 6.90189933 1 # Si 36
-0.00000893 2.76075340 8.28225115 1 # Si 37
1.38038673 4.14111987 9.66260137 1 # Si 38
2.76075754 -0.00001456 8.28225184 1 # Si 39
4.14112154 1.38038047 9.66260173 1 # Si 40
5.52150922 -0.00001249 5.52151529 1 # Si 41
6.90188583 1.38037250 6.90189468 1 # Si 42
8.28225118 2.76075018 5.52152044 1 # Si 43
9.66261557 4.14112072 6.90189703 1 # Si 44
5.52151048 2.76075071 8.28225032 1 # Si 45
6.90188682 4.14112343 9.66260728 1 # Si 46
8.28225125 -0.00001772 8.28225053 1 # Si 47
9.66261340 1.38037452 9.66260096 1 # Si 48
-0.00000834 5.52150934 5.52151396 1 # Si 49
1.38037661 6.90188643 6.90189201 1 # Si 50
2.76075351 8.28225050 5.52151883 1 # Si 51
4.14112206 9.66261204 6.90189502 1 # Si 52
-0.00001189 8.28224989 8.28224823 1 # Si 53
1.38038147 9.66260813 9.66259781 1 # Si 54
2.76075490 5.52151038 8.28224908 1 # Si 55
4.14112308 6.90188800 9.66260493 1 # Si 56
5.52150677 5.52150695 5.52151230 2 # Bi 57
6.90188208 6.90188291 6.90189100 1 # Si 58
8.28224740 8.28224699 5.52151759 1 # Si 59
9.66261509 9.66261135 6.90189113 1 # Si 60
5.52150729 8.28224686 8.28224705 1 # Si 61
6.90188292 9.66260982 9.66260177 1 # Si 62
8.28224834 5.52150750 8.28224781 1 # Si 63
9.66261563 6.90188168 9.66260375 1 # Si 64
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: Bi_in_Si
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Si Atomic number: 14
Species number: 2 Label: Bi Atomic number: 83
Ground state valence configuration: 3s02 3p02
Reading pseudopotential information in formatted form from Si.psf
Ground state valence configuration: 6s02 6p03
Reading pseudopotential information in formatted form from Bi.psf
