Hi altruists,
I am on quantum espresso v6.6. I am trying to do vc-relax of a doped structure
of MoTe2 supercell (2x2x1) which has 12 atoms in the supercell and hexagonal
symmetry (ibrav = 4). I've replaced 2 Mo atoms with Co atoms and done vc-relax
calculation. But after the vc-relax the ibrav has been changed to 9 which says
orthorhombic base-c#1 in burai. But I want to keep ibrav = 4. How can I solve
this problem?
input:
&CONTROL
calculation = "vc-relax"
etot_conv_thr = 7.3e-07
forc_conv_thr = 3.9e-04
max_seconds = 1.72800e+06
nstep = 400
prefix = "MoTe2-Co50%"
outdir = "./out/"
pseudo_dir = "/home/user/ZTHESIS/pp/"
/
&SYSTEM
a = 7.10408e+00
c = 1.90697e+01
degauss = 0.01
ecutrho = 600
ecutwfc = 60
ibrav = 4
nat = 12
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.01
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 2.00000e-01
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 800
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dofree = "2Dxy"
cell_dynamics = "bfgs"
press_conv_thr = 0.01
/
K_POINTS {automatic}
5 5 1 0 0 0
ATOMIC_SPECIES
Te 127.60000 Te.pbe-n-kjpaw_psl.1.0.0.UPF
Mo 95.94000 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF
Co 58.93320 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
ATOMIC_POSITIONS {angstrom}
Te 1.776017 1.025388 11.489668
Te 5.328065 1.025388 11.489668
Te -0.000004 4.101546 11.489668
Te 3.552037 4.101546 11.489668
Mo -0.000000 2.050776 9.677219
Co 3.552041 2.050776 9.677219
Co -1.776024 5.126940 9.677219
Mo 1.776017 5.126940 9.677219
Te 1.776017 1.025388 7.864769
Te 5.328065 1.025388 7.864769
Te -0.000004 4.101546 7.864769
Te 3.552037 4.101546 7.864769
outfut file:
CELL_PARAMETERS (alat= 13.42476557)
0.999096066 -0.010292564 0.000000000
-0.508461655 0.860096292 0.000000000
0.000000000 0.000000000 2.684330694
ATOMIC_POSITIONS (angstrom)
Te 1.7732003335 0.9886410778 11.1741358650
Te 5.2880507458 0.9716634228 11.6046381778
Te -0.0668794451 4.0633298148 11.6046091343
Te 3.5159185225 4.0071186548 11.1741358650
Mo -0.2804970380 2.1742960198 9.6773576520
Co 3.8175752171 1.8206429294 9.6769038828
Co -1.5373523249 4.9123159459 9.6768874481
Mo 1.4622629679 5.1928572784 9.6773576520
Te 1.7731234820 0.9886995072 8.1803422550
Te 5.2883192195 0.9715084194 7.7499499103
Te -0.0665942024 4.0631651299 7.7499639025
Te 3.5158294953 4.0071559955 8.1803422550
End final coordinates
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
