 Re: error in calculations of dos ( No.1 ) |
- Date: 2011/07/22 22:25
- Name: T.Ozaki
- Hi,
You defined as
<Definition.of.Atomic.Species
Pb Pb_CA-s1 Pb_CA
Te Te_CA-s1p1 Te_CA
Definition.of.Atomic.Species>
However, since the pseudopotential of Pb has the 5p, 5d, 6s, and 6p states
(20 electrons) as the valence states, the minimal basis set is Pb*.*-s1p2d1.
Also, Te_CA.vps includes the 4d, 5s, and 5p states (16 electrons) as the
valence states. Thus, the minimal basis set is Te*.*-s1p1d1.
Did you read the manual and the description in the database?
Regards,
TO
|
| Re: error in calculations of dos ( No.2 ) |
- Date: 2011/07/23 17:30
- Name: wsajad <wsajad44@gmail.com>
- thanku so much sir
i will try this
|
| Re: error in calculations of dos ( No.3 ) |
- Date: 2011/07/23 20:38
- Name: wsajad <wsajad44@gmail.com>
- sir i tried as same but i am still facing the problem as
Num. of grids overlapping with atom 1 = 98444
Num. of grids overlapping with atom 2 = 98444
Num. of grids overlapping with atom 3 = 98444
Num. of grids overlapping with atom 4 = 256144
Num. of grids overlapping with atom 5 = 98444
Num. of grids overlapping with atom 6 = 98444
Num. of grids overlapping with atom 7 = 98444
Num. of grids overlapping with atom 8 = 256144
Num. of grids overlapping with atom 9 = 98492
Num. of grids overlapping with atom 10 = 256046
Num. of grids overlapping with atom 11 = 98444
Num. of grids overlapping with atom 12 = 256144
Num. of grids overlapping with atom 13 = 98444
Num. of grids overlapping with atom 14 = 256046
Num. of grids overlapping with atom 15 = 98444
Num. of grids overlapping with atom 16 = 256046
Num. of grids overlapping with atom 17 = 256144
Num. of grids overlapping with atom 18 = 98444
Num. of grids overlapping with atom 19 = 256144
Num. of grids overlapping with atom 20 = 98444
Num. of grids overlapping with atom 21 = 256046
Num. of grids overlapping with atom 22 = 98444
Num. of grids overlapping with atom 23 = 256046
Num. of grids overlapping with atom 24 = 256144
Num. of grids overlapping with atom 25 = 256046
Num. of grids overlapping with atom 26 = 256144
Num. of grids overlapping with atom 27 = 256144
Segmentation fault
and the calculation is not running after this
my input file is
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name pbte_oo
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Pb Pb_CA-s1p2d1 Pb_CA
Te Te_CA-s1p1d1 Te_CA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 27
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Te 0.500000 0.000000 0.000000 8.0 8.0
2 Te 1.000000 0.500000 0.000000 8.0 8.0
3 Te 1.000000 0.000000 0.500000 8.0 8.0
4 Pb 1.000000 0.000000 0.000000 10.0 10.0
5 Te 0.000000 0.500000 0.000000 8.0 8.0
6 Te 0.500000 1.000000 0.000000 8.0 8.0
7 Te 0.000000 0.000000 0.500000 8.0 8.0
8 Pb 0.000000 0.000000 0.000000 10.0 10.0
9 Te 0.500000 0.500000 0.500000 8.0 8.0
10 Pb 0.500000 0.500000 0.000000 10.0 10.0
11 Te 1.000000 1.000000 0.500000 8.0 8.0
12 Pb 1.000000 1.000000 0.000000 10.0 10.0
13 Te 0.500000 0.000000 1.000000 8.0 8.0
14 Pb 0.500000 0.000000 0.500000 10.0 10.0
15 Te 1.000000 0.500000 1.000000 8.0 8.0
16 Pb 1.000000 0.500000 0.500000 10.0 10.0
17 Pb 1.000000 0.000000 1.000000 10.0 10.0
18 Te 0.000000 1.000000 0.500000 8.0 8.0
19 Pb 0.000000 1.000000 0.000000 10.0 10.0
20 Te 0.000000 0.500000 1.000000 8.0 8.0
21 Pb 0.000000 0.500000 0.500000 10.0 10.0
22 Te 0.500000 1.000000 1.000000 8.0 8.0
23 Pb 0.500000 1.000000 0.500000 10.0 10.0
24 Pb 0.000000 0.000000 1.000000 10.0 10.0
25 Pb 0.500000 0.500000 1.000000 10.0 10.0
26 Pb 1.000000 1.000000 1.000000 10.0 10.0
27 Pb 0.000000 1.000000 1.000000 10.0 10.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.81500000 2.81500000 0.00000000
2.81500000 0.00000000 2.81500000
0.00000000 2.81500000 2.81500000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 8 8 8 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2500.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 7 # default=5
orbitalOpt.per.MDIter 20 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 6.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH# Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 4 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
<Band.KPath.UnitCell
6.46 0.00 0.00
0.00 6.46 0.00
0.00 0.00 6.46
Band.KPath.UnitCell>
#
# restart using a restart file, *.rst
#
scf.restart off # on|off,default=off
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20 20 # default = -20 20
Dos.Kgrid 8 8 8 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
sir please help me..
best regards
 |
| Re: error in calculations of dos ( No.4 ) |
- Date: 2011/07/24 19:50
- Name: T.Ozaki <t-ozaki@jaist.ac.jp>
- Hi,
The structure seems not to be physically acceptable.
Regards,
TO
|
| Re: error in calculations of dos ( No.5 ) |
- Date: 2011/07/25 15:10
- Name: wsajad <wsajad44@gmail.com>
- Respected sir,
many thanks for your kind reply and advice.
Experimentally PbTe has B1 (FCC) structure.
sir is it a problem related to input file ?
If so , kindly guide me to improve the file.
with regards and thanks,
SAJAD AHMAD
|
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error in calculations of dos