Dear
all,
I am relaxing a 60 atom
supercell (graphene grain boundary) to make the total force on atoms mainly
0.001 Ry/au. However the vc-relax stopped after 4 days of execution and without
reaching the desired force threshold. The following output was obtained :
1st relaxation process:
Total force 0.091
Pressure =- 114.1 kbar
2nd relaxation process:
total force 0.1
Pressure = -55 kbar
(new enthalpy < old
enthalpy)
3rd process:
total force = 0.058
pressure = -11 kbar
Then in the 4th process,
calculations stopped. Here are the last few lines of the output:
iteration # 2 ecut= 36.75 Ry beta=0.30
Davidson diagonalization
with overlap
c_bands: 5 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 2.90E-04, avg # of iterations =
17.6
negative rho (up,
down): 0.132E-01 0.000E+00
total cpu time spent up
to now is 382283.13 secs
total
energy = -676.77947904
Ry
Harris-Foulkes
estimate = -676.82846513 Ry
estimated scf
accuracy < 0.17363554 Ry
iteration # 3 ecut= 36.75 Ry beta=0.30
Davidson diagonalization
with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
The input of the
vc-relax is:
&control
prefix='GBphonon',
calculation='vc-relax',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true,
pseudo_dir =
'/exp/home/caiapo/emoujaes/espresso/espresso-4.3/Pseudo/',
outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',
/
&system
ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc
=36.749309, occupations='smearing', smearing='mp',degauss=0.01
/
&electrons
conv_thr=1.D-6,
mixing_beta=0.3D0,
diago_david_ndim=2,
/
&ions
ion_dynamics='bfgs'
/
$cell
cell_dynamics='bfgs',
/
CELL_PARAMETERS (alat)
24.064488464 0.000772242 0.000000000
0.000000000 6.503051170 0.000000000
0.000000000 0.000000000 8.470514812
ATOMIC_SPECIES
C 12.0107 C.blyp-mt.UPF
ATOMIC_POSITIONS
(angstrom)
C -11.330758616 -3.527803203 0.000000000
C -10.659793092 -1.160339161 0.000000000
C -12.039843315 -7.112619698 0.000000000
C -12.041158182 -5.732701936 0.000000000
C -10.941089654 -4.881442842 0.000000000
......
Please can anyone advice
me on this? Shall I start with the new configuration and start relaxing again?
Regards
Elie Moujaes
University of Nott
University Park
NGT 3RD
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