Optimization of ZBNNR

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
kirans
Posts: 2
Joined: Tue May 09, 2017 4:00 pm

Optimization of ZBNNR

Post by kirans » Tue May 23, 2017 12:13 pm

Hi
i am facing problem during optimization of ZBNNR with 29 atoms, i was found someone faced same problem they had posted it on forum, in reply suggested use #paral_kgb==1. I had tried, stiil i found same thing and input file is
# SCF Caluclation data
# Cif2cell data
# Structural parameters
acell 2.49824 2.49824 6.63570

rprim 1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000

#Definition of the atom types
ntypat 2
znucl 5 7

#Definition of the atoms
natom 24
typat 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2
xred

0.500000000000000 0.100000000000000 0.500000000000000
0.574419000000000 0.211628000000000 0.500000000000000
0.425581000000000 0.211628000000000 0.500000000000000
0.425581000000000 0.428682000000000 0.500000000000000
0.574419000000000 0.428682000000000 0.500000000000000
0.500000000000000 0.521705000000000 0.500000000000000
0.425581000000000 0.633333000000000 0.500000000000000
0.574419000000000 0.633333000000000 0.500000000000000
0.500000000000000 0.732558000000000 0.500000000000000
0.500000000000000 0.310853000000000 0.500000000000000
0.425581000000000 0.844186000000000 0.500000000000000
0.574419000000000 0.844186000000000 0.500000000000000
0.574419000000000 0.137209000000000 0.500000000000000
0.425581000000000 0.137209000000000 0.500000000000000
0.500000000000000 0.248837000000000 0.500000000000000
0.574419000000000 0.354264000000000 0.500000000000000
0.425581000000000 0.354264000000000 0.500000000000000
0.574419000000000 0.565116000000000 0.500000000000000
0.425581000000000 0.565116000000000 0.500000000000000
0.500000000000000 0.670543000000000 0.500000000000000
0.500000000000000 0.472093000000000 0.500000000000000
0.574419000000000 0.775969000000000 0.500000000000000
0.425581000000000 0.775969000000000 0.500000000000000
0.500000000000000 0.900000000000000 0.500000000000000


#common

#change ngkpt 4 4 4(SCF) -> 8 8 8 (DOS)
ngkpt 4 4 4
# Triclinic, Monoclinic, Orthorhobic, Tetragonal,
# Trigonal, Rhombohedral, and Cubic (no F type) case
# nshiftk 1
# shift 0.0 0.0 0.0
#-----
#spgroup 164
# Trigonal case
# nshiftk 4
# shiftk 0.5 0.5 0.5
# 0.5 0.0 0.0
# 0.0 0.5 0.0
# 0.0 0.0 0.5
#-------
#spgroup 187,174
# Hexagonal case
# nshiftk 1
# shiftk 0.0 0.0 0.5
#paral_kgb==1
#optdriver==4
#ecut 50.
pawecutdg 125.
nstep10
toldfe 1.0d-6
pawovlp -0.5
# DOS INPUT
#iscf -2 #DOS caluclation
##prtdosm
#pawprtdos 0#0:TDOS,3:PDOS and PAW_DOS
#tolwfr 1.0e-10
#dosdeley 0.00100 #Ha
##enunit 1

#Number of Data set
ndtset 2

#Cell optimization

#Data set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 0.4
ecutsm1 0.5
tolmxf1 5.00e-005

#Data set 2
optcell2 0
ionmov2 2
getcell2 0
getxred2 0
ntime2 10
dilatmx2 0.4
ecutsm2 0.5
tolmxf2 5.00e-005

prtposcar2 1 # Print out VASP.style POSCAR and FORCES for PHON and frophon
#See the associated script in ~abinit/extra/post_processing/phondisp2abi.py for
# further details on interfacing with PHON, PHONONY,etc....
#prtcif2 1# Print out cif file, but...
#prtblztrap2 1# Ptint out input file for boltztrap....

and i found the following error as it is


--- !ERROR
src_file: gstate.F90
src_line: 549
mpi_rank: 0
message: |
Number of bands nband= 51 > number of planewaves npw= 10
The number of eigenvectors cannot be greater that the size of the Hamiltonian!
Action: decrease nband or, alternatively, increase ecut
...

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Locked