Hello,

I am trying to study the Li adsorption on 2d g-GeC using Quantum Espresso. According to this paper "Article Thermodynamics and kinetics of 2D g-GeC monolayer as an anod...

But when I am trying this it moves to adsorb above Ge atom. I tried different: psedopotentials, Li heights, K-points, cutoff.

The input and output pictures are attached.

The QE input file:

&CONTROL

calculation = "vc-relax"

title='1-site',

prefix='1-site',

nstep = 1000,

verbosity='high',

restart_mode='from_scratch'

pseudo_dir = "........"

outdir='......',

tprnfor = .TRUE.

tstress = .TRUE.

forc_conv_thr=0.002

etot_conv_thr=0.002

/

&SYSTEM

celldm(1)= 25.212280,

celldm(3)= 1.499052,

degauss = 3.70000e-04,

ecutrho = 5.00000e+02,

ecutwfc = 5.00000e+01,

ibrav = 0,

nat = 33,

ntyp = 3,

vdw_corr = 'dft-d3',

occupations = "smearing",

smearing = "gaussian",

/

&ELECTRONS

electron_maxstep = 500,

conv_thr = 1.0d-6,

mixing_mode = 'plain',

mixing_beta = 0.7d0,

/

&IONS

ion_dynamics = "bfgs",

upscale=20.0

/

&CELL

press_conv_thr = 0.5D0

cell_dynamics = 'bfgs',

cell_dofree = '2Dxy'

cell_factor = 5D0

/

K_POINTS {automatic}

7 7 1 0 0 0

ATOMIC_SPECIES

Ge 72.61000 Ge.pbe-n-kjpaw_psl.1.0.0.UPF

C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF

Li 6.94100 Li.pbe-sl-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (alat= 25.21228009)

0.978856540 -0.000000286 0.000000000

-0.489428518 0.847715729 0.000000000

0.000000000 0.000000000 1.499052149

ATOMIC_POSITIONS (angstrom)

Ge -0.0685088180 1.7663353790 10.0000000000

C 1.5639746730 0.8238744820 10.0000000000

Ge -1.7009846540 4.5938866400 10.0000000000

C -0.0685020540 3.6513305800 10.0000000000

Ge 3.1964211260 1.7663085260 10.0000000000

C 4.8288204320 0.8237634790 10.0000000000

Ge 1.5639541240 4.5938440260 10.0000000000

C 3.1963711390 3.6512803200 10.0000000000

Ge -3.3333384800 7.4214564210 10.0000000000

C -1.7009145670 6.4789401420 10.0000000000

Ge -4.9657855320 10.2488869080 10.0000000000

C -3.3333244220 9.3063797920 10.0000000000

Ge -0.0684177790 7.4213840550 10.0000000000

C 1.5640458680 6.4788762370 10.0000000000

Ge -1.7009381880 10.2488567360 10.0000000000

C -0.0684876070 9.3063873220 10.0000000000

Ge 6.4612804110 1.7663669610 10.0000000000

C 8.0938562570 0.8239638020 10.0000000000

Ge 4.8287702250 4.5939908570 10.0000000000

C 6.4612927710 3.6514479780 10.0000000000

Ge 9.7263013060 1.7663954530 10.0000000000

C 11.3587095330 0.8239202840 10.0000000000

Ge 8.0938150710 4.5940050230 10.0000000000

C 9.7262456720 3.6513471870 10.0000000000

Ge 3.1964821670 7.4214834880 10.0000000000

C 4.8289711400 6.4790431520 10.0000000000

Ge 1.5639788520 10.2489855620 10.0000000000

C 3.1964935670 9.3064864880 10.0000000000

Ge 6.4614298680 7.4214916730 10.0000000000

C 8.0938940990 6.4790567610 10.0000000000

Ge 4.8289447090 10.2489942550 10.0000000000

C 6.4613771570 9.3064460800 10.0000000000

Li 3.196371139 5.5363819000 12.500000000

Can anyone help me in this?