UT theoretical chemistry code forum

Dear Graeme,
The calculation itself did not start, and there is no other files I found

HI All
I've set my POSCAR.IS and POSCAR.FS, here's my INCAR

SYSTEM =T2CO2C3N
PREC = Accurate
ENCUT = 600
ALGO = All
ISMEAR = 0
SIGMA = 0.01

# parallelization
LPLANE =.TRUE. # distribute real-space mesh
NPAR = 4
#NCORE = 4 # number of cores per computing node
LORBIT = 11
LREAL=.TRUE.
IALGO = 38 ...

Thank you Graeme, I've done the optimization of the structure Ti2CO2_CO2, so consider the CONTCAR --> as POSCAR.IS and
secondly I've done my Self consistent field (SCF) calculation and then copied the CONTCAR to POSCAR for Band Structure calculation. so to consider POSCAR.FS which one should I ...

Going to perform NEB for MXene, but back to basic question like from where should I get this POSCAR.IS file, is the base file I define or from the CONTCAR after optimization or from CONTCAR of SCF and what is POSCAR>FS file CONTCAR OF SCF or CONTCAR of Band structure? Which one should I consider

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

This is my VASPRUN.XML

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 ...

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 ...

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 !!!

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 ...

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 ...