For the structure attached below , i need to do structural optimization with quantum espresso.I am the beginner of quantum espresso.please provide references
Hi,
your file contains only info about the number of atoms and their coordinates (likely in cartesian unit). Please follow the following structure for the input file in order to relax your structure:
&control
calculation = 'relax',
restart_mode='from_scratch',
prefix='HO', !***NAME OF YOUR STRUCTURE..SAVE AND USE ALWAYS THIS FOR NEXT CALCULATIONS***!
pseudo_dir = '/home/espresso-4.3.2/pseudo/', !**DIRECTORY WHICH CONTAINS THE PSEUDOPOTENTIALS**!
outdir='/home/wl2/tmp/' !****DIRECTORY FOR THE OUTPUT**!
nstep=100 !**NUMBER OF IONIC + ELECTRONIC STEPS PERFORMED BEFORE STOPPING**!
/
&system
ibrav= 7, !**TYPE OF LATTICE FLAG (LOOK AT THE DOCUMENTATION)
celldm(1) = 5.6298,
celldm(3) = 1.4,
nat= 2, !**# OF ATOMS**!
ntyp= 2, !**# OF TYPES OF ATOMS**!
ecutwfc =30, !**ENERGY CUT OFF**!
occupation = 'smearing',
smearing='mp'
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
O 16.00 O.*******.UPF
H 1.0008 H.******.UPF
ATOMIC_POSITIONS {angstrom}
O 0.00 0.00 0.00
O 0.00 0.00 0.70......
.....
H ....
.... !***INSERT COORDINATES FROM YOUR FILE
K_POINTS {automatic} !**# K POINTS CAN BE DIFFERENT IN YOUR CASE**!
3 3 2 0 0 0
Best,
A.
Hi,
May I ask of how to do reconstruction (for graphene edge) in QE?
Thanks a lot
Dear Ranjitha,
I hope this input file (relax.in) can help you to do structural optimization. It is the input required for the relaxation of the germanene monolayer. Use it to make your own input file or run it using the command below:
pw.x relax.out
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