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 <[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/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: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
