[Pw_forum] For optimization of a structure using relax calculation
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Mon Oct 23 22:31:47 CEST 2017
> How it will affect the convergnce ?
Well, for instance you are probably overlapping the core regions of
your ultrasoft pseudopotentials, and this affects the scattering of
plane waves and generally induce very strange and unpredictable
instabilities in scf iterations. Moreover, it is almost always really
pointless to calculate the properties of extremely unphysical
structures, if you have no good reason to do it. Your oxide is
probably far more dense than everything found on the face of earth!
> 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.
Please provide reference to the literature. What is a single point HSC
calculation?
Anyway, structural properties of bulk covalent/ionic systems are
basically dominated by short-range interactions and are generally
almost insensitive to dispersion forces, which depend on long-range
correlation between electrons. Moreover, DFT-D2 (or grimme-d2, if you
prefer) is a semiempirical pairwise dispersion correction that depends
on tabulated values of the C6 London coefficients for atoms. Present
tabulations overestimate the interaction of metal or metal-containing
systems with other kinds of structure (molecules, for example, see
Grimme et al. J. Chem. Phys. 132, 154104 ͑2010͒). Hence you don't need
DFT-D2 in the case of bulk systems, and you would probably obtain
inaccurate results if you plan to investigate surface properties. I've
obtained reliable results in the case of metal or metaloxide-molecule
interactions by using input_dft='vdw-df-c09', which in addition is
able to provide quite reasonable results when applied to bulk.
HTH
Giuseppe
Quoting Madhurya Chandel <madhurya.svnit at gmail.com>:
> 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*
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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