Dear Javier et al.
I noticed in a previous posting that you were testing the bfgs vc-
relax and requested the input file from a user that had seen his
symmetry broken during relaxation. I have also encountered this
problem when relaxing an LiCoO2 structure. I am using the 4.0cvs3
release. I've pasted my input file below in case it is of use to you.
Meanwhile, per your suggestion, I'll try using the nosym flag.
Sincerely,
-Yaser Rehem
Rehem Research & Consulting
&control
calculation = 'vc-relax'
restart_mode='from_scratch'
prefix='LiCoO2.lda.16.16.4'
tstress = .true.
tprnfor = .true.
outdir = './output'
pseudo_dir = '../pseudo'
/
&system
ibrav= 4
celldm(1) = 5.506963703
celldm(3) = 5.061254424
nat= 12
ntyp= 3
ecutwfc = 40
ecutrho = 400
ecfixed = 35
qcutz = 35
q2sigma = 4
occupations = 'smearing'
degauss = 0.03
smearing = 'cold'
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&Ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Co 58.9332 Co.pz-nd-rrkjus.UPF.txt
Li 6.941 Li_VDB_LDA_SEMI.UPF.txt
O 15.9994 O.pz-rrkjus.UPF.txt
ATOMIC_POSITIONS
Co 0 0.021818463 -0.057337571
O 0.499999999 0.310480668 0.282051193
Li 0 0.60451232 0.785692891
O 0 0.033926343 1.287397609
Co 0.499999999 0.322831271 1.62680675
O 0 0.61186111 1.965217115
Li 0 0.035196846 2.467906226
O 0.499999999 0.322447182 2.970274878
Co 0 0.611145832 3.309737861
O 0 0.033615198 3.648617307
Li 0.499999999 0.313259151 4.157130001
O 0 0.598503748 4.663887786
K_POINTS {automatic}
16 16 4 0 0 0
