Dear developers:
I am learning to relax structure.
I use diamond as an example, to make only z component of one of the C atom free to move.
I set the input file as
&CONTROL
prefix='diamond_benchmark',
calculation='relax',
restart_mode='from_scratch',
wf_collect=.true.,
verbosity='high',
outdir='/mnt/e/DFT_code/QE/qe_tempdir',
pseudo_dir='/mnt/e/DFT_code/QE/pseudo',
etot_conv_thr=1.d-7,
forc_conv_thr=1.d-7,
/
&SYSTEM
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0,
/
&ELECTRONS
conv_thr = 1.0d-10,
/
&IONS
/
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.125 -0.125 -0.130 0 0 1
C 0.125 0.125 0.125 0 0 0
K_POINTS automatic
4 4 4 1 1 1
However, what I got after few cycles is that
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01898324 0.01898324 0.00000023
atom 2 type 1 force = 0.01898324 -0.01898324 -0.00000023
The non-local contrib. to forces
atom 1 type 1 force = -0.02683533 0.02683533 0.00002953
atom 2 type 1 force = 0.02684781 -0.02684781 -0.00002013
The ionic contribution to forces
atom 1 type 1 force = -0.03597500 0.03597500 -0.00054719
atom 2 type 1 force = 0.03597500 -0.03597500 0.00054719
The local contribution to forces
atom 1 type 1 force = 0.04383115 -0.04383115 0.00051988
atom 2 type 1 force = -0.04383552 0.04383552 -0.00052531
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000001
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
bfgs converged in 6 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-07 Ry, force < 1.0E-07 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -22.5816712783 Ry
Begin final coordinates
ATOMIC_POSITIONS (crystal)
C -0.125076599 -0.125076599 -0.129923401 0 0 1
C 0.125000000 0.125000000 0.125000000 0 0 0
End final coordinates
There is two problems
1. I set only z component to move, why x and y changes?
2. the optimized result is not right
Thank you in advance for helping
best regards
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