Very helpful ideas.But after pre-converging with inexpensive parameters, i will get first & last image that are different than my actual images with higher parameters ( k-pointss, cutoff,..)So then how i can use this pre-converged path for my actual settings?
Sent from Yahoo Mail for iPhone On Wednesday, October 21, 2020, 3:06 PM, Tamas Karpati <[email protected]> wrote: Dear Omar, Hope it helps, just some ideas: - I could tell more if you would attach the whole input file (ie. the structures). - Without knowing the structures only I can give some hints: -- Try using smaller PW basis and lower ecutwfc, ecutrho to speed up your simulation. -- When you obtain something more reliable result, you can change back to the higher basis. -- Try leaving opt_scheme at its default value. -- For such a reaction (dissociation of such a polarized molecule) you should expect a barrier, therefore CI_scheme should be anything except for no-CI. -- The best is if you can specify the CI manually in the CLIMBING_IMAGES section (choose the CI_scheme accordingly). Bests, t On Tue, Oct 20, 2020 at 6:53 PM Omer Mutasim <[email protected]> wrote: > > Dear All > I'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not > converging for more than a week, and the path length is increasing. > Please tell me what is wrong in my input file: > > below is the input & output files: > > Input file: > > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'restart' > string_method = 'neb', > nstep_path = 800, > ds = 1.D0, > opt_scheme = "broyden", > num_of_images = 7, > CI_scheme = 'no-CI', > path_thr = 0.05D0, > > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > calculation = "relax" > prefix = 'SO2_neb' > outdir = './outdir' > pseudo_dir = '/home/yQE-test/pseudo/' > restart_mode = 'from_scratch' > forc_conv_thr = 1.0e-03 > etot_conv_thr = 1e-04 > nstep = 200 > !tefield = .TRUE > !dipfield = .TRUE > / > > &SYSTEM > ibrav = 0 > ecutrho = 270 > ecutwfc = 45 > nat = 111 > ntyp = 4 > occupations='smearing',smearing='gaussian',degauss=0.005 > vdw_corr = 'DFT-D2' > !edir = 3 , emaxpos = 0.6808, eopreg = 0.08 , eamp = 0.001, > nspin = 2 > starting_magnetization(1)= 0.01 > > / > &ELECTRONS > conv_thr = 1e-06 > electron_maxstep = 200 > mixing_mode ='local-TF' > mixing_beta = 0.3 > > / > > &IONS > / > > K_POINTS {automatic} > 3 3 1 0 0 1 > > ATOMIC_SPECIES > Ni 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPF > P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF > S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF > O 15.9999 O.pbe-n-rrkjus_psl.1.0.0.UPF > CELL_PARAMETERS {angstrom} > 11.765383541833 0.0000000000 0.0000000000 > -5.88269177091652 10.1891210324947 0.0000000000 > 0.0000000000 0.0000000000 30.9938690567585 > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS (angstrom) > S -1.181561037 6.155418563 12.124345096 > O -1.100425541 4.672437254 11.356300976 > O 0.190308001 6.839217965 11.448732238 > Ni -2.738525121 4.763450297 0.239145520 > Ni 3.139579474 1.358483744 0.232252034 > Ni 3.135766403 8.150575392 0.235327906 > Ni -4.673593720 8.104467836 1.780118367 > . > . > . > . > > output file: > > Program NEB v.6.4.1 starts on 16Oct2020 at 11:35:32 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 80 processors > > MPI processes distributed on 5 nodes > R & G space division: proc/nbgrp/npool/nimage = 80 > > parsing_file_name: input.in > Reading input from pw_1.in > Message from routine read_upf:: > > > initial path length = 11.3145 bohr > initial inter-image distance = 1.8857 bohr > > string_method = neb > restart_mode = from_scratch > opt_scheme = broyden > num_of_images = 7 > nstep_path = 800 > CI_scheme = no-CI > first_last_opt = F > use_freezing = F > ds = 1.0000 a.u. > k_max = 0.1000 a.u. > k_min = 0.1000 a.u. > suggested k_max = 0.6169 a.u. > suggested k_min = 0.6169 a.u. > path_thr = 0.0500 eV / A > > ------------------------------ iteration 1 >------------------------------ > > tcpu = 6.2 self-consistency for image 1 > tcpu = 3675.5 self-consistency for image 2 > tcpu = 7662.5 self-consistency for image 3 > tcpu = 11422.7 self-consistency for image 4 > tcpu = 15346.3 self-consistency for image 5 > tcpu = 19108.7 self-consistency for image 6 > tcpu = 22571.1 self-consistency for image 7 > > activation energy (->) = 70.216194 eV > activation energy (<-) = 71.022062 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92468.8536637 23.505267 F > 3 -92442.9691259 150.213122 F > 4 -92406.7311409 330.353055 F > 5 -92431.0052901 207.333777 F > 6 -92469.0661237 51.663167 F > 7 -92477.7532028 0.024858 T > > path length = 11.314 bohr > inter-image distance = 1.886 bohr > > ------------------------------ iteration 2 >------------------------------ > > tcpu = 26119.7 self-consistency for image 2 > tcpu = 28731.5 self-consistency for image 3 > tcpu = 31027.4 self-consistency for image 4 > tcpu = 34094.2 self-consistency for image 5 > tcpu = 36988.0 self-consistency for image 6 > > activation energy (->) = 22.531451 eV > activation energy (<-) = 23.337319 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92469.5101428 22.300995 F > 3 -92454.4158842 70.627594 F > 4 -92461.1206812 34.307062 F > 5 -92464.4669859 46.783708 F > 6 -92471.4896125 37.765708 F > 7 -92477.7532028 0.024858 T > > path length = 11.384 bohr > inter-image distance = 1.897 bohr > > ------------------------------ iteration 3 >------------------------------ > > tcpu = 39172.0 self-consistency for image 2 > tcpu = 41888.0 self-consistency for image 3 > tcpu = 44777.8 self-consistency for image 4 > tcpu = 47642.0 self-consistency for image 5 > tcpu = 50615.2 self-consistency for image 6 > > activation energy (->) = 13.435341 eV > activation energy (<-) = 14.241209 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92471.6434742 16.119604 F > 3 -92463.5119937 28.367753 F > 4 -92468.1466546 16.740841 F > 5 -92472.7705146 11.019872 F > 6 -92475.3040517 10.662908 F > 7 -92477.7532028 0.024858 T > > path length = 11.502 bohr > inter-image distance = 1.917 bohr > > ------------------------------ iteration 4 >------------------------------ > > tcpu = 53323.8 self-consistency for image 2 > tcpu = 56077.9 self-consistency for image 3 > tcpu = 59014.9 self-consistency for image 4 > tcpu = 61990.6 self-consistency for image 5 > tcpu = 64608.8 self-consistency for image 6 > > activation energy (->) = 6.530687 eV > activation energy (<-) = 7.336554 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92474.0378392 7.910468 F > 3 -92470.4166483 13.061889 F > 4 -92471.2528453 9.923078 F > 5 -92474.2165523 4.209611 F > 6 -92476.2787664 3.450159 F > 7 -92477.7532028 0.024858 T > > path length = 11.724 bohr > inter-image distance = 1.954 bohr > > ------------------------------ iteration 5 >------------------------------ > > tcpu = 67273.9 self-consistency for image 2 > tcpu = 70152.2 self-consistency for image 3 > tcpu = 73153.1 self-consistency for image 4 > tcpu = 76203.5 self-consistency for image 5 > tcpu = 78824.8 self-consistency for image 6 > > activation energy (->) = 3.710859 eV > activation energy (<-) = 4.516727 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92475.5387437 3.615458 F > 3 -92473.5622985 4.695416 F > 4 -92473.2364760 5.734324 F > 5 -92474.4833513 2.877608 F > 6 -92476.4425910 2.876700 F > 7 -92477.7532028 0.024858 T > > path length = 12.038 bohr > inter-image distance = 2.006 bohr > > ------------------------------ iteration 6 >------------------------------ > > tcpu = 81355.0 self-consistency for image 2 > tcpu = 84402.5 self-consistency for image 3 > tcpu = 87564.5 self-consistency for image 4 > tcpu = 90568.2 self-consistency for image 5 > tcpu = 93110.5 self-consistency for image 6 > > activation energy (->) = 2.560838 eV > activation energy (<-) = 3.366706 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.0900010 1.040106 F > 3 -92474.7832671 2.988289 F > 4 -92474.3864972 2.085630 F > 5 -92474.8266397 1.998808 F > 6 -92476.6377600 0.667994 F > 7 -92477.7532028 0.024858 T > > path length = 12.364 bohr > inter-image distance = 2.061 bohr > > ------------------------------ iteration 7 >------------------------------ > > tcpu = 95248.7 self-consistency for image 2 > tcpu = 98189.3 self-consistency for image 3 > tcpu = 101337.9 self-consistency for image 4 > tcpu = 104423.7 self-consistency for image 5 > tcpu = 107076.7 self-consistency for image 6 > > activation energy (->) = 2.125802 eV > activation energy (<-) = 2.931670 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.0736630 1.319140 F > 3 -92475.4151167 1.955048 F > 4 -92474.8215329 1.921925 F > 5 -92475.0627346 2.135695 F > 6 -92476.7117640 0.696381 F > 7 -92477.7532028 0.024858 T > > path length = 12.868 bohr > inter-image distance = 2.145 bohr > > ------------------------------ iteration 8 >------------------------------ > > tcpu = 108885.3 self-consistency for image 2 > tcpu = 111194.4 self-consistency for image 3 > tcpu = 113961.2 self-consistency for image 4 > tcpu = 116506.3 self-consistency for image 5 > tcpu = 118361.2 self-consistency for image 6 > > activation energy (->) = 2.073805 eV > activation energy (<-) = 2.879673 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.1622863 0.861666 F > 3 -92475.4162307 2.192183 F > 4 -92474.8735300 1.631538 F > 5 -92475.0684015 1.824977 F > 6 -92476.7113576 0.606060 F > 7 -92477.7532028 0.024858 T > > path length = 12.633 bohr > inter-image distance = 2.105 bohr > > > . > . > . > . > . > . > reading file 'SO2_neb.path' > > > string_method = neb > restart_mode = restart > opt_scheme = broyden > num_of_images = 7 > nstep_path = 800 > CI_scheme = no-CI > first_last_opt = F > use_freezing = F > ds = 1.0000 a.u. > k_max = 0.1000 a.u. > k_min = 0.1000 a.u. > suggested k_max = 0.6169 a.u. > suggested k_min = 0.6169 a.u. > path_thr = 0.0500 eV / A > > ------------------------------ iteration 26 >------------------------------ > > tcpu = 6.2 self-consistency for image 2 > tcpu = 3713.3 self-consistency for image 3 > tcpu = 7137.5 self-consistency for image 4 > tcpu = 10796.2 self-consistency for image 5 > tcpu = 14447.3 self-consistency for image 6 > > activation energy (->) = 0.640765 eV > activation energy (<-) = 1.446632 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.3065704 0.250516 F > 3 -92477.0673165 0.278078 F > 4 -92476.7787332 0.431860 F > 5 -92476.4800774 0.453182 F > 6 -92476.5576488 0.296200 F > 7 -92477.7532028 0.024858 T > > path length = 17.545 bohr > inter-image distance = 2.924 bohr > > ------------------------------ iteration 27 >------------------------------ > > tcpu = 18237.5 self-consistency for image 2 > tcpu = 20736.0 self-consistency for image 3 > tcpu = 23008.1 self-consistency for image 4 > tcpu = 25721.8 self-consistency for image 5 > tcpu = 28310.3 self-consistency for image 6 > > activation energy (->) = 0.643277 eV > activation energy (<-) = 1.449145 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.3040583 0.235899 F > 3 -92477.0080434 0.474599 F > 4 -92476.8143156 0.678632 F > 5 -92476.4592005 0.597470 F > 6 -92476.4827638 0.224064 F > 7 -92477.7532028 0.024858 T > > path length = 18.367 bohr > inter-image distance = 3.061 bohr > > ------------------------------ iteration 28 >------------------------------ > > tcpu = 30382.0 self-consistency for image 2 > tcpu = 32498.8 self-consistency for image 3 > tcpu = 34597.5 self-consistency for image 4 > tcpu = 37250.7 self-consistency for image 5 > tcpu = 39649.7 self-consistency for image 6 > > activation energy (->) = 0.651733 eV > activation energy (<-) = 1.457601 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.2956021 0.236096 F > 3 -92476.9388664 0.680956 F > 4 -92476.8025379 0.874373 F > 5 -92476.3933083 0.734403 F > 6 -92476.4272820 0.239132 F > 7 -92477.7532028 0.024858 T > > path length = 19.115 bohr > inter-image distance = 3.186 bohr > > ------------------------------ iteration 29 >------------------------------ > > tcpu = 41622.7 self-consistency for image 2 > tcpu = 43787.2 self-consistency for image 3 > tcpu = 45892.1 self-consistency for image 4 > tcpu = 48482.6 self-consistency for image 5 > tcpu = 50617.1 self-consistency for image 6 > > activation energy (->) = 0.661553 eV > activation energy (<-) = 1.467420 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.2857825 0.249692 F > 3 -92476.8823826 0.778237 F > 4 -92476.7843580 1.002202 F > 5 -92476.3323697 0.748960 F > 6 -92476.3885082 0.238984 F > 7 -92477.7532028 0.024858 T > > path length = 19.742 bohr > inter-image distance = 3.290 bohr > > ------------------------------ iteration 30 >------------------------------ > > tcpu = 52474.3 self-consistency for image 2 > tcpu = 54679.9 self-consistency for image 3 > tcpu = 57012.5 self-consistency for image 4 > tcpu = 59877.3 self-consistency for image 5 > tcpu = 62490.2 self-consistency for image 6 > > activation energy (->) = 0.704760 eV > activation energy (<-) = 1.510628 eV > > image energy (eV) error (eV/A) frozen > > 1 -92476.9473351 0.023792 T > 2 -92476.2668397 0.342411 F > 3 -92476.7810889 0.907920 F > 4 -92476.7414553 1.153276 F > 5 -92476.2425749 0.898295 F > 6 -92476.3370447 0.341313 F > 7 -92477.7532028 0.024858 T > > path length = 20.745 bohr > inter-image distance = 3.457 bohr > > ------------------------------ iteration 31 >------------------------------ > > tcpu = 64431.3 self-consistency for image 2 > tcpu = 66430.0 self-consistency for image 3 > tcpu = 68491.4 self-consistency for image 4 > tcpu = 70987.8 self-consistency for image 5 > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
