NEB (nudged elastic band) calculation
The diffusion barrier for Li on graphene.
There are three steps, the first step is "RELAX" calculation for initial and final states, the second is "SCF" calculation, and the third is "NEB" calculation.
First Step: "RELAX" calculation for initial and final states
Initial state relaxation
Input files
atom.config
51
LATTICE
12.30000019 0.00000000 0.00000000
-6.15000010 10.65211263 0.00000000
0.00000000 0.00000000 20.00000000
POSITION
6 0.13302763 0.06631131 0.50001912 1 1 1
6 0.13244991 0.26622178 0.50007744 1 1 1
6 0.13302290 0.46671968 0.50002064 1 1 1
...
6 0.86685591 0.73343720 0.50000920 1 1 1
6 0.86668410 0.93331589 0.49999358 1 1 1
3 0.39999999 0.39999999 0.58526884 1 1 1
etot.input
2 2
JOB = RELAX
IN.PSP1 = C.SG15.PBE.UPF
IN.PSP2 = Li.SG15.PBE.UPF
IN.ATOM = atom.config
RELAX_DETAIL = 1 100 0.01
Ecut = 50
Ecut2 = 200
MP_N123 = 3 3 1 0 0 0
XCFUNCTIONAL = PBE
SYS_TYPE = 2
提示
SYS_TYPE: specifies type of the system and automatically adjust the parameter "FERMIDE",
1: semiconductor or insulator (default, FERMIDE=0.025);
2: metallic (FERMIDE=0.2).
C.SG15.PBE.UPF, Li.SG15.PBE.UPF
Calculations
- You can submit PWmat tasks in different ways:
mpirun -np 4 PWmat | tee output
Note
Run the command directly
#!/bin/bash
#PBS -N SCF
#PBS -l nodes=1:ppn=4
#PBS -q batch
#PBS -l walltime=100:00:00
ulimit -s unlimited
cd $PBS_O_WORKDIR
mpirun -np 4 PWmat | tee output
Note
Submit the task with a pbs script
- Obtain the final.config file, which contains the position of the last ionic step of the relaxation, and can be used for step two "SCF" calculation.