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- From: <amir_n_shamkhali@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Error in Abinit: Could not find the space group
- Date: Sun, 4 Oct 2009 16:58:41 +0200 (CEST)
I faced with a problem in running abinit. I'm trying to opt slab model of
Ni(111)surface with 5 layers and 15 angstrom vacuum above it. but when I run
abinis.exe, this
warning appears:
symspgr: WARNING
could not find the space group
Can anyone help me to solve this problem?
My input file is as follows:
#Ni(111) surface
dilatmx2 1.10 # Maximum scaling allowed for lattice parameters
ionmov2 3 # Use BFGS algorithm
ntime2 30 # Maximum number of optimization steps
optcell2 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf2 1.0e-6 # Convergence limit for forces as above
strfact2 100 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
#Common input data
#Starting approximation for the unit cell
acell 3*6.65901691925241
rprim 1.41421193 0.00000000 0.00000000
0.70710596 1.22474345 0.00000000
0.00000000 0.00000000 5.00000000
chkprim 0
#Definition of the atom types and atoms
ntypat 1
znucl 28
natom 20
typat 20*1
xred
0.00000000 0.00000000 0.00000000
0.49999578 0.00000000 0.00000000
0.00002170 0.50002309 0.00000000
0.50001749 0.50002309 0.00000000
0.16673956 0.16672880 0.11544000
0.66673534 0.16672880 0.11544000
0.16676127 0.66675188 0.11544000
0.66675705 0.66675188 0.11544000
0.33347912 0.33345759 0.23088000
0.83347490 0.33345759 0.23088000
0.33350083 0.83348068 0.23088000
0.83349661 0.83348068 0.23088000
0.00000000 0.00000000 0.34634000
0.49999578 0.00000000 0.34634000
0.00002170 0.50002309 0.34634000
0.50001749 0.50002309 0.34634000
0.16673956 0.16672880 0.46178000
0.66673534 0.16672880 0.46178000
0.16676127 0.66675188 0.46178000
0.66675705 0.66675188 0.46178000
#Gives the number of bands, explicitely (do not take the default)
nband 300 # For an insulator (if described correctly as an
# insulator by DFT), conduction bands should not
# be included in response-function calculations
#Definition of the plane wave basis set
ecut 12.0 # Maximum kinetic energy cutoff (Hartree)
ecutsm 0.5 # Smoothing energy needed for lattice paramete
# optimization. This will be retained for
# consistency throughout.
#Definition of the k-point grid
kptopt 1
ngkpt 6 6 1 # 4x4x4 Monkhorst-Pack grid
# Use one copy of grid only (default)
#Definition of the self-consistency procedure
diemac 9.0 # Model dielectric preconditioner
iscf 5 # Use conjugate-gradient SCF cycle
nstep 100 # Maxiumum number of SCF iterations
tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the
# SCF potential needed for accurate forces and
# stresses in the structural optimization, and
# accurate wave functions in the RF calculations
- [abinit-forum] Error in Abinit: Could not find the space group, amir_n_shamkhali, 10/04/2009
- Re: [abinit-forum] Error in Abinit: Could not find the space group, matthieu verstraete, 10/04/2009
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