Dear experts,
After the relaxation calculation of 6.5gpa under pressure, the pressure term in
the output results shows NaN. I want to know what the problem is and how I can
improve it
The followings are my error and my input
Error:
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P=
NaN
NaN NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN NaN
Input:
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'Ce'
verbosity = 'high'
disk_io = 'none'
forc_conv_thr = 1.0d-4
etot_conv_thr = 1.0d-6
pseudo_dir='./pseudo'
/
&system
ibrav = 0
nat = 2, ntyp = 1
ecutwfc = 180
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
noncolin=.true.
lspinorb=.true.
/
&electrons
mixing_beta = 0.4
conv_thr = 1.0d-11
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press=65
press_conv_thr = 0.1
/
ATOMIC_SPECIES
Ce 1.0 Ce.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
9 9 6 0 0 0
CELL_PARAMETERS (angstrom)
1.468187636 2.973370615 0.000000000
-1.468187636 2.973370615 0.000000000
0.000000000 0.000000000 5.073052544
ATOMIC_POSITIONS (crystal)
Ce 0.0979052192 0.0979052192 0.2500000000
Ce 0.9020947808 0.9020947808 0.7500000000
Yours sincerely,
Zhyang
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