A gentle reminder.
Thank you.
On Sat, Oct 31, 2020 at 12:34 PM rekha sharma <rekha1997...@gmail.com>
wrote:
> Dear Users
>
> I have been doing a vc-relax calculation of a binary compound with AB2
> structure that is occupying a triclinic space group with ibrav=14.
> I used QE version 6.5.
>
> To keep the ibrav 14 from in the final vc-relax structure, I performed
> the vc-relax with celld_dofree='ibrav'
> Job has been finished without any warning or error. The final geometry is
> mentioned in appendix-A in below to this query.
>
> If I choose the CELL_PARAMETERS and ATOMIC_POSITIONS from above output and
> update the case.in file then it gives me ibrav= -13.
>
> I am wondering whether I can choose celldm(1) to celldm(6) and
> ATOMIC_POSITIONS from the appendix-A?
>
> Are these celldm's final relaxed cell_parameters?
>
> Please guide me for the above two queries.
>
> Thank you very much
>
> Regards
> Rekha
>
>
> Appendix-A
>
>
> ibrav = 14
> celldm(1) = 7.46334414
> celldm(2) = 0.99999702
> celldm(3) = 1.79237850
> celldm(4) = 0.11014359
> celldm(5) = 0.10863152
> celldm(6) = 0.24294684
> Input lattice vectors:
> 1.00112336 0.00000000 0.00000000
> 0.24321903 0.97112641 0.00000000
> 0.19492754 0.15492538 1.77703235
> New lattice vectors in INITIAL alat:
> 1.00112336 0.00000000 0.00000000
> 0.24321903 0.97112641 0.00000000
> 0.19492754 0.15492538 1.77703235
> New lattice vectors in NEW alat (for information only):
> 1.00000000 0.00000000 0.00000000
> 0.24294611 0.97003671 0.00000000
> 0.19470881 0.15475153 1.77503835
> Discrepancy in bohr = 0.000000 0.000000 0.000000
>
> bfgs converged in 4 scf cycles and 3 bfgs steps
> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell <
> 5.0E-01kbar)
>
> End of BFGS Geometry Optimization
>
> Final enthalpy = -68.4522400954 Ry
> Begin final coordinates
> new unit-cell volume = 715.80761 a.u.^3 ( 106.07174 Ang^3 )
> density = 4.43480 g/cm^3
>
> CELL_PARAMETERS (alat= 7.45496956)
> 1.001123355 0.000000000 0.000000000
> 0.243219029 0.971126408 0.000000000
> 0.194927536 0.154925376 1.777032345
>
> ATOMIC_POSITIONS (crystal)
> A 0.0000235084 -0.0000109097 0.0000009223
> B 0.9616465677 0.4631487680 0.2331366069
> B 0.5360299239 0.0391621417 0.7668624708
> End final coordinates
>
>
> Appendix- B
>
>
> &CONTROL
> calculation='vc-relax',
> outdir='./tmp',
> prefix='scf',
> pseudo_dir='.',
> verbosity='low',
> etot_conv_thr = 0.0001
> forc_conv_thr = 0.001
> nstep = 400
> tstress = .true.
> tprnfor = .true.
>
> /
>
> &SYSTEM
> ibrav=14,
> celldm(1)=7.4549695614d0, celldm(2)=1.0000000000d0,
> celldm(3)=1.7936628644d0,
> celldm(4)=0.1100812622d0, celldm(5)=0.1085198771d0,
> celldm(6)=0.2422605780d0,
> nat=3,
> ntyp=2,
> ecutwfc=50,
> ecutrho=500,
>
> /
>
> &ELECTRONS
> conv_thr=1d-010,
> mixing_beta=0.3d0,
> /
> &IONS
> /
> &CELL
> cell_dofree='ibrav'
> /
>
> ATOMIC_SPECIES
> A A.pbe-n-rrkjus_psl.1.0.0.UPF
> B B.pbe-n-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS {crystal}
> A 0.0000000000d0 0.0000000000d0 0.0000000000d0
> B 0.9617000000d0 0.4632000000d0 0.2330000000d0
> B 0.5360000000d0 0.0391000000d0 0.7670000000d0
>
> K_POINTS {automatic}
> 11 11 5 0 0 0
>
> --
>
>
>
>
>
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