[QE-users] Problem in relaxation process

[叶 枕痕]

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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