Hi Hari,
Thanks for the reply. As suggested by you, I have checked the lattice
parameters and atomic positions in output of vc-relax and both are present.
I am sending you the input file. kindly help me out in resolving the issue.
title = 'MnF-slab' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/p20170414/MnF-slab/' ,
wfcdir = '/home/p20170414/MnF-slab/' ,
pseudo_dir =
'/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
,
prefix = 'pwscf' ,
verbosity = 'high' ,
/
ibrav = 0,
celldm(1) = 11.3557527319d0,
nat = 28,
ntyp = 3,
ecutwfc = 40 ,
ecutrho = 480 ,
input_dft = 'pbe' ,
occupations = 'smearing' ,
degauss = 0.005d0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
lda_plus_u = .true. ,
lda_plus_u_kind = 0 ,
Hubbard_U(1) = 1.769,
Hubbard_U(2) = 6.531,
vdw_corr = 'grimme-d2' ,
/
scf_must_converge = .false. ,
conv_thr = 1d-06 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.7d0 ,
/
ion_dynamics = 'bfgs' ,
/
cell_dynamics = 'bfgs' ,
/
CELL_PARAMETERS alat
1.00.00.0
-0.50.8660254040.0
0.00.03.297106646
ATOMIC_SPECIES
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
Mn 54.93800 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Fe 0.00.00.030955041
O 0.3632881490.1816440750.064691840
O 0.8183559240.1816440750.064691840
O 0.8183559240.6367118500.064691840
O 0.40.70.070255356
Mn 0.50.00.123820165
Mn 0.00.50.123820165
Mn 0.50.50.123820165
O 0.60.30.177384975
O 0.1816440760.3632881500.182948491
O 0.1816440760.8183559250.182948491
O 0.6367118510.8183559250.182948491
Fe 0.00.00.216685290
Mn 0.30.70.247640331
Fe 0.70.30.278595372
O 0.0299548160.5149774080.312332171
O 0.4850225910.5149774080.312332171
O 0.4850225910.9700451830.312332171
O 0.10.00.317895687
Mn 0.166670.30.371460496
Mn 0.166670.80.371460496
Mn 0.70.80.371460496
O 0.30.60.425025306
O 0.3033785170.1516892590.430588821
O 0.8483107420.1516892590.430588821
O 0.8483107420.6966214840.430588821
Fe 0.70.30.464325620
Mn 0.00.00.495280662
K_POINTS automatic
4 4 1 0 0 0
*Priyanka Makkar*
*Research Scholar*
*BITS Pilani K K Birla Goa Campus*
*India*
On Tue, Sep 25, 2018 at 7:54 PM Hari Paudyal
wrote:
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> Hi Priyanka,
>
> If you provide your input/output file then it would be easy to figure out
> the problem exactly. This time I can only guess based on my experience
> using xcrysden. In each bfgs step you get lattice parameters and atomic
> position written in the output of vc-relax, I think you are missing those
> information. You can check your output if the system is relaxed correctly
> writing the output. Let us know, if any.
>
> Best,
> Hari Paudyal
> SUNY Binghamton, NY
>
> On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makka
