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 <[email protected]>: > > > 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: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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