Hello, I have a problem in NEB.x calculation. My input file is as follows: BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 20, ds = 2.D0, opt_scheme = "broyden", num_of_images = 4, k_max = 1.5D0 k_min = 0.5D0 CI_scheme = "auto", path_thr = 0.1D0, first_last_opt = .true., minimum_image = .true., / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'neb', outdir = 'tmp', pseudo_dir = '/pseudo', / &SYSTEM ibrav = 4, celldm(1) = 12.260751782, celldm(3) = 3.0825615905, nat = 9, ntyp = 3, ecutwfc = 50.0, ecutrho = 225, occupations ='smearing', smearing ='gaussian', degauss =0.01, / &ELECTRONS mixing_beta=0.7 conv_thr=1.0d-8 electron_maxstep=100 / &IONS / ATOMIC_SPECIES X 1 X.pbe-n-kjpaw_psl.1.0.0.UPF Y 2 Y.pbe-spn-kjpaw_psl.1.0.0.UPF Z 3 Z.pbe-spn-kjpaw_psl.1.0.0.UPF
BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS { angstrom } X -0.0000000000 1.8866545407 7.7523092888 X -1.6101631625 4.6755389462 7.7523092888 X 1.6101631625 4.6755389462 7.7523092888 X 3.2440539230 1.8729554050 7.7406259341 Y 0.0000000000 3.7459108110 9.4066138286 Y 1.6044473778 0.9263281243 9.4077664654 Y 3.2440539230 3.7662099664 9.4077664654 Y 4.8836604682 0.9263281243 9.4077664654 Z 3.2440539230 1.8729554050 10.7787668709 INTERMEDIATE_IMAGE ATOMIC_POSITIONS { angstrom } X 0.0000000000 1.8501505760 7.7123609984 X -1.6417765232 4.6937909285 7.7123609984 X 1.6417765232 4.6937909285 7.7123609984 X 3.2440539230 1.8729554050 7.7268056148 Y 0.0000000000 3.7459108110 9.3180627961 Y 1.6213362026 0.9360788919 9.3827750051 Y 3.2440539230 3.7467084312 9.3827750051 Y 4.8667716434 0.9360788919 9.3827750051 Z 0.0000000000 3.7459108110 11.4861373284 LAST_IMAGE ATOMIC_POSITIONS { angstrom } X 0.0125417317 1.8717262287 7.7502476656 X -1.6272333300 4.7118999482 7.7502476656 X 1.6272333300 4.6974180038 7.7381289221 X 3.2419249273 1.8717262287 7.7502476656 Y -0.0174767989 3.7478441683 9.4024638512 Y 1.6272333300 0.9394836000 9.4015449134 Y 3.2719434579 3.7478441683 9.4024638512 Y 4.8816999880 0.9596640691 9.4024638512 Z 1.6272333300 4.6974180038 10.7679378388 END_POSITIONS K_POINTS { automatic } 8 8 1 0 0 0 END_ENGINE_INPUT END and I got the following error: ------------------------------ iteration 2 ------------------------------ tcpu = 7104.3 self-consistency for image 1 tcpu = 7785.2 self-consistency for image 2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_wfc (29): cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... When I checked the address mentioned in the error, 13 files were created (wfc1-wfc13) but wfc14 was not created. Can anyone tell me what the problem is?
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users