[Pw_forum] For optimization of a structure using relax calculation
Madhurya Chandel
madhurya.svnit at gmail.com
Sat Oct 21 13:11:40 CEST 2017
Dear QE users
I am doing relax calculation for copper ferrite. In the ouput file from
starting its giving convergence has been achieved in 176 iterations. but at
the end, it shows
End of self-consistent calculation convergence NOT achieved after 500
iterations: stopping. I didn't get any final enthalpy and coordinates but
at the end, it is showing that Job is done.
What does that mean ? Whether the relax calculation is completed or not?
What can be the issue that at the end it has not converged?
I am attaching the input please have a look.
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/home/madhuriya/Pure-CuF/' ,
wfcdir = '/home/madhuriya/Pure-CuF/' ,
pseudo_dir =
'/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
,
prefix = 'pwscf' ,
verbosity = 'low' ,
nstep = 500 ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 15.8169242979704d0,
nat = 56,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 120 ,
nbnd = 600,
input_dft = 'pbe' ,
occupations = 'smearing' ,
degauss = 0.005d0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 2.00000e-01,
starting_magnetization(2) = 2.00000e-01,
starting_magnetization(3) = 0.00000e+01,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1d-06 ,
adaptive_thr = .false. ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.07d0 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
Fe 55.84500 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Fe 0.682447000 0.182447000 0.182447000
Fe 0.932447000 0.432447000 0.182447000
Fe 0.432447000 0.182447000 0.932447000
Fe 0.182447000 0.432447000 0.932447000
Fe 0.682447000 0.682447000 0.682447000
Fe 0.932447000 0.932447000 0.682447000
Fe 0.432447000 0.682447000 0.432447000
Fe 0.182447000 0.932447000 0.432447000
Fe 0.182447000 0.182447000 0.682447000
Fe 0.432447000 0.432447000 0.682447000
Fe 0.932447000 0.182447000 0.432447000
Fe 0.682447000 0.432447000 0.432447000
Fe 0.182447000 0.682447000 0.182447000
Fe 0.432447000 0.932447000 0.182447000
Fe 0.932447000 0.682447000 0.932447000
Fe 0.682447000 0.932447000 0.932447000
Cu 0.057447000 0.057447000 0.057447000
Cu 0.307447000 0.307447000 0.307447000
Cu 0.057447000 0.557447000 0.557447000
Cu 0.307447000 0.807447000 0.807447000
Cu 0.557447000 0.057447000 0.557447000
Cu 0.807447000 0.307447000 0.807447000
Cu 0.557447000 0.557447000 0.057447000
Cu 0.807447000 0.807447000 0.307447000
O 0.442553000 0.172341000 0.172341000
O 0.672341000 0.172341000 0.942553000
O 0.172341000 0.442553000 0.172341000
O 0.192553000 0.192553000 0.922341000
O 0.422341000 0.192553000 0.692553000
O 0.942553000 0.442553000 0.942553000
O 0.422341000 0.422341000 0.922341000
O 0.192553000 0.422341000 0.692553000
O 0.442553000 0.672341000 0.672341000
O 0.672341000 0.672341000 0.442553000
O 0.172341000 0.942553000 0.672341000
O 0.192553000 0.692553000 0.422341000
O 0.422341000 0.692553000 0.192553000
O 0.942553000 0.942553000 0.442553000
O 0.422341000 0.922341000 0.422341000
O 0.192553000 0.922341000 0.192553000
O 0.942553000 0.172341000 0.672341000
O 0.172341000 0.172341000 0.442553000
O 0.672341000 0.442553000 0.672341000
O 0.692553000 0.192553000 0.422341000
O 0.922341000 0.192553000 0.192553000
O 0.442553000 0.442553000 0.442553000
O 0.922341000 0.422341000 0.422341000
O 0.692553000 0.422341000 0.192553000
O 0.942553000 0.672341000 0.172341000
O 0.172341000 0.672341000 0.942553000
O 0.672341000 0.942553000 0.172341000
O 0.692553000 0.692553000 0.922341000
O 0.922341000 0.692553000 0.692553000
O 0.442553000 0.942553000 0.942553000
O 0.922341000 0.922341000 0.922341000
O 0.692553000 0.922341000 0.692553000
K_POINTS automatic
8 8 8 0 0 0
The end of the output file
total cpu time spent up to now is 1254887.4 secs
total energy = -5830.47700122 Ry
Harris-Foulkes estimate = -5830.47771931 Ry
estimated scf accuracy < 0.00822680 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.09 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 500 iterations: stopping
Writing output data file pwscf.save
init_run : 107.26s CPU 109.67s WALL ( 1 calls)
electrons : *********s CPU *********s WALL ( 9 calls)
update_pot : 1.36s CPU 1.47s WALL ( 8 calls)
forces : 436.43s CPU 441.48s WALL ( 8 calls)
Called by init_run:
wfcinit : 106.26s CPU 108.64s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : *********s CPU *********s WALL ( 2263 calls)
sum_band : 48289.63s CPU 49023.60s WALL ( 2263 calls)
v_of_rho : 76.92s CPU 76.05s WALL ( 2272 calls)
newd : 92.34s CPU 89.25s WALL ( 2272 calls)
mix_rho : 25.99s CPU 28.37s WALL ( 2263 calls)
Called by c_bands:
init_us_2 : 1249.73s CPU 1426.91s WALL ( 589550 calls)
cegterg : *********s CPU *********s WALL ( 294190 calls)
Called by sum_band:
sum_band:bec : 906.35s CPU 1188.81s WALL ( 294190 calls)
addusdens : 187.11s CPU 187.28s WALL ( 2263 calls)
Called by *egterg:
h_psi : 176860.03s CPU 179441.85s WALL ( 709057 calls)
s_psi : 37805.78s CPU 37083.48s WALL ( 709057 calls)
g_psi : 934.98s CPU 1160.22s WALL ( 414737 calls)
cdiaghg : 768709.94s CPU 768622.13s WALL ( 707887 calls)
Called by h_psi:
h_psi:pot : 174784.98s CPU 176653.96s WALL ( 709057 calls)
h_psi:calbec : 37666.68s CPU 37092.65s WALL ( 709057 calls)
vloc_psi : 100273.20s CPU 102532.57s WALL ( 709057 calls)
add_vuspsi : 36841.45s CPU 37023.90s WALL ( 709057 calls)
General routines
calbec : 55921.29s CPU 55053.46s WALL ( 1007407 calls)
fft : 11.13s CPU 16.68s WALL ( 56918 calls)
ffts : 6.60s CPU 7.31s WALL ( 38495 calls)
fftw : 106995.05s CPU 108896.79s WALL (******** calls)
davcio : 0.02s CPU 0.53s WALL ( 148 calls)
Parallel routines
fft_scatter : 27359.92s CPU 28132.55s WALL (******** calls)
PWSCF : 14d 6h54m CPU 14d 12h35m WALL
This run was terminated on: 6:25:17 21Oct2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Thank you in advance.
With regards
*Madhurya Chandel*
*Research Scholar *
*Department of Chemistry *
*BITS PILANI, GOA campus*
*+91-7507546773*
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