[Pw_forum] For optimization of a structure using relax calculation
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Sun Oct 22 13:25:44 CEST 2017
Dear Madhurya Chandel
There are several issues in your input that can induce instabilities
in the scf iterations. But the first one dominates! Check always your
structure. I did it with xcrysden and something is *badly* wrong, with
Cu-O and Fe-O distances shorther than 1.2 A!!!
After you set up a correct structure there are further problems with
your input
> ecutwfc = 30 ,
> ecutrho = 120,
> 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
You are using ultrasoft pseudopotentials with a probably too low
ecutwfc cutoff and with a badly unconverged ecutrho cutoff (ecutrho
should be 8~12 times ecutwfc in the case of US pseudopotentials. If
you are not familiar with such labels as ultrasoft, norm-conserving
etc. please ask a supervisor or a skilled colleague, or flick through
tutorials!). I would start with ecutwfc = 40 and ecutrho = 400, but
you should check the convergence of your pseudopotentials on simpler
systems.
> occupations = 'smearing' ,
> degauss = 0.005d0 ,
> smearing = 'methfessel-paxton' ,
Use gaussian smearing, it is more stable. You can switch to suitable
schemes such as tetrahedra or mp or mv smearing after optimization of
your system. 0.005 is a tight requirement for degauss that does not
help convergence. Try with 0.01 or with a higher value. Look for the
energy contribution of smearing in the output and you should have
hints of the effect of smearing on your system to avoid spurious
contributions.
> vdw_corr = 'grimme-d2'
not suitable for bulk metals or metal oxides
HTH
Giuseppe
Quoting Madhurya Chandel <madhurya.svnit at gmail.com>:
> 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*
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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