NEB Calculation for MXene

[ndsram]

HI All,
I'm N D Senthil Ram, I'm working on MXene with DFT in VASP, I'm to start NEB calculation for MXene to figure out the pathways for the catalytic conversion of gases using MXene. I am pleased by the post and support in this forum, and I would request if anyone can share your thought for starting NEB calculation for my MXene I'm working on, it would be of great support to me

Thank you in advance

[ndsram]

NOw I tied to set NEB, I get the following error...

Can't locate Vasp.pm in @INC (@INC contains: /opt/home/senthil_ram/bin /opt/home/senthil_ram/perl5/lib/perl5 /usr/local/lib64/perl5 /usr/local/share/perl5 /usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 /usr/share/perl5 .) at /opt/home/senthil_ram/bin/nebmake.pl line 8.
BEGIN failed--compilation aborted at /opt/home/senthil_ram/bin/nebmake.pl line 8.

[ndsram]

Yeah! finally I got it worked...


nebmake.pl POSCAR.IS POSCAR.FS 5
filetype1: vasp5
filetype2: vasp5

OK, ALL SETUP HERE
FOR LATER ANALYSIS, PUT OUTCARs IN FOLDERS 00 and 06 !!!

[ndsram]

Coming on to the INCAR file, can anyone suggest me if this is ok?

PREC = Accurate
ENCUT = 600
ALGO = All
ISMEAR = 0
SIGMA = 0.01

# parallelization
LPLANE = .TRUE. # distribute real-space mesh
NPAR = 8 # number of cores per computing node
LORBIT = 11
LREAL=.AUTO.
IALGO = 38
#NELECT = 50 #7*nions+1
# ISPIN = 2
# MAGMOM = 4*0

# relax
ISIF = 3 # 2=atoms, 3=2+lattice, 4=shape+ions
NFREE = 20
NELMIN = 4 # minimum number of electronic steps
NELM = 150
EDIFF = 1E-6 # SCF energy convergence 1E-7
EDIFFG = -0.03 # max force for ionic steps -0.01
NSW = 250 # max ionic steps
NUPDOWN = 0

# outputs
NWRITE = 1 # {0|1|2} default:1
LCHARG = .FALSE.
LWAVE = .FALSE.
LAECHG = .FALSE.
ISTART = 0
ICHARG = 2
IMAGES = 5 # Number of NEB images between the fixed endpoints
SPRING = -5.0 # The spring constant, in eV/Ang^2 between the images; negative value turns on nudging
ICHAIN = 0 # Indicates which method to run. NEB (ICHAIN=0) is the default
LCLIMB = .TRUE. # Flag to turn on the climbing image algorithm
IBRION = 3 # Disbale VASP default optimizers which are basesd on Energy
LNEBCELL = .TRUE. # Flag to turn on SS-NEB. Used with ISIF=3 and IOPT=3
POTIM = 0 # Disbale VASP default optimizers which are basesd on Energy
IOPT = 3 # QM (Quick-Min) force based optimizers is used and good for high force far from minmum
#MAXMOVE = 0.2 # Maximum allowed step size for translation(Default comes with IOPT=3)
TIMESTEP = 0.1 # Dynamical time step (Default comes with IOPT=3)
LSCALAPACK = .FALSE.

[graeme]

I would always recommend using cheap setting for the initial convergence of an NEB, including normal precision, a cutoff closer to 400 eV and a minimal KPOINT mesh. Once you have a converged path, it is easy to increase precision. But also, why ALGO=All? Anyway, I can't really tell more without seeing the specific system an initial geometry of the path.

[ndsram]

Hi Graeme,
I appreciate your interest and response to all of our interested parties. THank you. By the way my system is Pristine structure based MXene
This is my system
Ti2CO2_CO2
1.0
9.2114000320 0.0000000000 0.0000000000
-4.6057000160 7.9773064322 0.0000000000
0.0000000000 0.0000000000 36.9723014832
C O Ti
10 20 18
Cartesian
1.545442550 2.670243776 18.607049074
4.624906062 2.651098155 18.604091680
-1.496253722 2.631154908 18.604461905
-0.010869389 5.327564359 18.610008671
3.070942788 5.312487221 18.607049074
6.152754417 5.297410082 18.604091680
3.032439051 0.016513024 18.609638446
1.516979515 7.973876287 18.610008671
4.596442615 7.954730427 18.607049074
1.954382652 3.844264022 14.764148787
-0.021969170 1.779976405 20.781021942
1.558154319 0.867691604 16.433078409
3.064494493 1.771201338 20.788045200
4.606390677 0.888592180 16.436406028
6.141286572 1.759075889 20.777694323
7.683090825 0.876466671 16.426054049
-1.527941006 4.430197172 20.777694323
0.007323125 3.536260130 16.426054049
1.540836772 4.422219968 20.778802795
3.065001053 3.542243152 16.435297556
4.618181393 4.419188279 20.782870864
6.141009992 3.539929682 16.433078409
-3.076791804 7.088634430 20.788045200
-1.541527742 6.194697388 16.436406028
0.000829054 7.084965116 20.781021942
1.523703635 6.205786163 16.431230589
3.076883974 7.082731290 20.778802795
4.601048530 6.202754473 16.435297556
0.780343697 3.765368302 14.764148787
3.128375900 3.923239385 14.764148787
-0.052366755 1.797526420 17.320783465
1.588552007 0.850141530 19.893316887
3.032208683 1.762506034 17.315237801
4.649638459 0.871440978 19.896644505
6.097946551 1.776227091 17.317455846
7.715376395 0.885161916 19.898861448
-1.564464118 4.459154655 17.317455846
0.015935676 3.503952146 19.898861448
1.526743682 4.418550179 17.307474092
3.068870154 3.528203045 19.906627361
4.591652496 4.434505062 17.315237801
6.142345812 3.539211700 19.914391069
-3.085450680 7.121022534 17.315237801
-1.505050749 6.165819787 19.896644505
-0.000460372 7.085762504 17.299709282
1.550232532 6.190469380 19.898861448
3.073014874 7.096771397 17.307474092
4.615141895 6.206424263 19.906627361

I'm using IALGO=38 for, but not sure to use ALGO+Normal, so used ALL
I'm a novice to start on MXene DFT

[ndsram]

This is my VASPRUN.XML

[graeme]

if you run into any problems or want advice, the best thing is to tar/gz the entire calculation (without CHG* WAV* files) and post that.

[ndsram]

HI Graeme,
I'm running into problem with NEB, and could not able to proceed on the calculation, as discussed, please find my NEB files as attached. Kindly request your support on this calcualtion

[graeme]

I'm having a hard time making sense to this. This was run on dec. 6 with the error message:

/var/spool/pbs/mom_priv/jobs/120122.hn1-srmhpc03.SC: line 10: /opt/software/intel/parallel_studio_xe_2017.0.035/psxevars.sh: No such file or directory

This has nothing to do with the VTST code.