Dear Team,
I apologize for my delayed response. I’m pleased to report that I’ve resolved the issues we encountered with the relaxation of the Nickel slab. To test for convergence, I modified the slab size from Ni(119) 4x1 to Ni(119) 1x1, maintaining the same constraints on atomic positions. Additionally, I adjusted several parameters in the abinit input file, which I believe were pivotal to overcoming the challenges:
ECUT: Set to 25.0 Ha to ensure accurate energy cut-off.
NGKPT: Changed to 2 2 1, indicating an increase in the number of grid points for better precision.
TOLDFE: Adjusted to 5.0d-6, combined with TOLMXDE (5.0d-5) and TOLMXF (0.0), these parameters allowed for more lenient optimization convergence criteria while still providing reasonable results.
Here is a brief overview of the key sections modified in the abinit input file:
##############################################
SECTION: basic
##############################################
ecut 25.0
ixc 11
ngkpt 2 2 1
shiftk 0.5 0.5 0.5
kptopt 1
nsppol 1
nband 152
occopt 3
tolmxde 5.0d-5
tolmxf 0.0
optcell 0
timopt 1 # Enable time optimization
prteig 1 # Print eigenvalues
prtwf 1 # Request ABINIT to write the wavefunction file
prtden 1 # Print electron density
ntime 80
nstep 80
ionmov 2
iscf 7
npulayit 5
chkprim 0
tolsym 1.0d-10
toldfe 5.0d-6
#SCF preconditioner
iprcel 45
#Restarting from the last configuration in the HIST.nc file
#restartxf -3
#Specify the path to the DEN file directly for initializing the electronic density
#getden_filepath “Niopt_119out/out_TIM4_DEN”
##############################################
SECTION: files
##############################################
indata_prefix “indata/in”
tmpdata_prefix “tmpdata/tmp”
outdata_prefix “outdata/out”
pseudos “…/Ni.psp8”
##############################################
SECTION: gstate
##############################################
chksymbreak 0
nspinor 1
nspden 1
charge 0.0
tsmear 0.01 Ha
chksymtnons 0
##############################################
GeoConstraints
##############################################
natfix 4
iatfix 9 5 11 7
##############################################
STRUCTURE
##############################################
natom 14
ntypat 1
typat 14*1
znucl 28
xred
0.0329400000 0.0571700000 0.0588300000
0.0265000000 0.0197100000 0.2206300000
0.2512600000 0.4935100000 0.1030900000
0.4745600000 0.9424100000 0.1343400000
0.7040000000 0.4080000000 0.0193200000
0.6983500000 0.3662400000 0.1709600000
0.9208700000 0.8417300000 0.0579500000
0.9086000000 0.8140000000 0.2041100000
0.5955700000 0.1911300000 0.0000000000
0.5914700000 0.1589000000 0.1631100000
0.8124300000 0.6248700000 0.0386400000
0.7899800000 0.5776000000 0.1889600000
0.1506100000 0.2732600000 0.0867800000
0.3542200000 0.7119500000 0.1250900000
acell 1.0 1.0 1.0
rprim
4.7105203109 0.0000000000 0.0000000000
-2.3553012777 21.4576525899 0.0000000000
0.0000000000 0.0000000000 37.8517811941
These adjustments have significantly contributed to the resolution of my problem, ensuring that the system now yields reliable outcomes even with somewhat relaxed convergence criteria.
I want to extend my gratitude to everyone for your support and assistance throughout this process. Your input has been invaluable.
Best regards,
Sotiris