calculation Stopping at MD step=1 |
- Date: 2007/10/29 22:36
- Name: asaaravind
<mails2asa@gmail.com>
- Dear Dr.Ozaki,
I am trying o do a GaN nano wire scf calculation with 180 atoms , and my calculation is stopping at the start of the first MD step..
Here is m y input settings..
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 50.0 # default=150 (Ry)
scf.maxIter 70 # default=40
#scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.EigenvalueSolver dc # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # 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.Kerker.factor 6.0
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
#scf.Mixing.EveryPulay 8
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
--------------------------------------------------------------------------------------------------------------
the calculations is found to stop at the following part of output..
*******************************************************
SCF calculation at MD = 1
*******************************************************
<MD= 1> Calculation of the overlap matrix
<MD= 1> Calculation of the nonlocal matrix
<MD= 1> Calculation of the VNA projector matrix
******************* MD= 1 SCF= 1 *******************
<DC> Eigenvalue problem...
-----------------------------------------------------------------------------------------------------------------
Waiting for your suggestions,
Thanking you,
asa
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Re: calculation Stopping at MD step=1