[Pw_forum] << calculation stopped? >>

[I. Camps]

Hello,

I am new to QuantumEspresso.

After reading the documentation and some tutorials, I setup an input file
to optimize the atomic position of TiO2 using the HSE06
exchange-correlation functional.

After some time calculating, the calculation stopped. I look for the output
files, but anyone is updated since 01, July and the "ps aux" command shows
that the processors are heavily used.

There is a way to know what is happening?

Bellow is the input file used and the last output lines. I am running in
parallel using Intel MPI with 6 processors.

Regards,

I. Camps

#########################
# INPUT
#########################
&control
    calculation = 'relax',
    restart_mode='from_scratch',
    prefix= atom_relax_TiO2,
    pseudo_dir = '/software/QuantumEspresso-5.1/pseudo',
    outdir= './'
/
&system
    ibrav= 6,
    A = 3.784200, B = 3.784200, C = 9.514600,
    cosAB = 0,cosAC = 0, cosBC = 0,
    nat= 12, ntyp= 2,
    input_dft = hse,
    ecutwfc = 30.D0,
    ecutrho = 150.D0,
/
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7D0
    conv_thr =  1.0D-5
/
&IONS
/
ATOMIC_SPECIES
   Ti   47.86700  Ti.pbe-sp-van_ak.UPF
    O   15.99900  O.pbe-van_ak.UPF
ATOMIC_POSITIONS alat
   Ti      0.000000000    0.000000060    0.000010390
   Ti      0.500000040    0.500000040    0.499984040
   Ti      0.500000110    0.000000280    0.750006430
   Ti      0.000000000    0.500012500    0.249978710
    O      0.000000000    0.000009300    0.172513310
    O      0.500000000    0.499999880    0.672503930
    O      0.500000000    0.000000020    0.577487260
    O      0.500000000    0.499999980    0.327468390
    O      0.500000000    0.000000020    0.922522080
    O      0.000000000    0.499999950    0.077478590
    O      0.000000070    0.000000020    0.827498390
    O      0.000000020    0.500000260    0.422492550
K_POINTS automatic
  8 8 8   1 1 1


#########################
# OUTPUT
#########################

Davidson diagonalization with overlap
     ethr =  1.02E-07,  avg # of iterations =  6.2

     negative rho (up, down):  2.672E-03 0.000E+00

     total cpu time spent up to now is     1701.9 secs

     iteration # 41     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  5.4

     negative rho (up, down):  2.688E-03 0.000E+00

     total cpu time spent up to now is     1742.4 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     highest occupied level (ev):     9.7759

     convergence has been achieved in  41 iterations
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