Hello
did not converge what ? the structural relaxation or the self consistency ?
it is hard to say anything without have more information.
Pietro
On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:
Hello all,
I'm trying to study the adsorption of different compounds on a calcite
slab. I have been trying to do geometry relaxation for the calcite
using QE and used burai to generate the input file. It worked for a
long time but it did not converge. I tried several times with changes
such as using kpoints instead of gamma, using other pseudopotentials
but no luck.
I appreciate any suggestions or ideas that could lead to my mistake!
Here is my input file
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.72800e+05
nstep = 100
pseudo_dir = "."
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
a = 3.30600e+01
b = 1.45800e+01
c = 4.87600e+01
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
ibrav = 8
nat = 480
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
/
K_POINTS {gamma}
ATOMIC_SPECIES
Ca 40.07800 Ca.pbe-nsp-van.UPF
C 12.01070 C.pbe-rrkjus.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Ca 25.034002 5.792000 9.889249
.
.
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
