[Pw_forum] For optimization of a structure using relax calculation
Madhurya Chandel
madhurya.svnit at gmail.com
Mon Oct 23 20:59:25 CEST 2017
Respected Sir,
Thank you for your kind reply.
> I did it with xcrysden and something is *badly* wrong, with
> Cu-O and Fe-O distances shorther than 1.2 A!!!
>
> How it will affect the convergnce ?
>
> > vdw_corr = 'grimme-d2'
>
> not suitable for bulk metals or metal oxides
>
But as if i know to do single point HSC calculation we have to choose
vdw_corr = 'grimme-d2'. I saw in some literarure . Please correct me If I
am wrong.
>
> 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/pb
> e/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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>
--
*Madhurya Chandel*
*Research Scholar *
*Department of Chemistry *
*BITS PILANI, GOA campus*
*+91-7507546773*
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