Below this is a super-cell of an interface of Cu2O and Ti. The problem is simply that the forc_conv_thr is not met within 100 iterations. etot_conv_thr is almost always met first (even decreasing etot_conv_thr to 1.0d-6). Typically, the force in this system decreases to ~0.01 Ry/B with a delta F on the same order of magnitude but fluctuates about this value. This means that I continually get the warning telling me to reduce the convergence threshold. Ideally I would like obtain a maximum force of ~1D-4. Does anyone have any suggestions? I am at a loss.
Thanks in advance, Chris O'Brien title = 'Cu2O-Ti-case2' , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = './', wfcdir = './', pseudo_dir = '/share2/cjobrien/pseudo/', prefix = 'Cu2OTi', disk_io = 'low', verbosity = 'minimal', tstress = .true., tprnfor = .true., forc_conv_thr = 1.0d-4, etot_conv_thr = 1.0d-5, / &SYSTEM ibrav = 0, celldm(1) = 8.1878, nat = 14, ntyp = 3, ecutwfc = 30.0 , ecutrho = 300.0 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.01 , / &ELECTRONS conv_thr = 1.0d-6 , mixing_beta = 0.7 , / &IONS ion_dynamics = 'bfgs', / &CELL cell_dynamics = 'bfgs', press = 0.0, cell_dofree = 'xyz', / CELL_PARAMETERS 0.929429709 0.0 0.0 0.0 0.929429709 0.0 0.0 0.0 2.924945006 ATOMIC_SPECIES Cu 58.70000 Cu.pw91-n-van_ak.UPF Ti 47.88000 Ti.pw91-nsp-van.UPF O 16.00000 O.pw91-van_ak.UPF ATOMIC_POSITIONS alat Cu 0 0 0 Cu 0.504691013 0.504691013 0 Cu 0.484702934 0.019988079 0.553031754 Cu 0.019988079 0.484702934 0.553031754 Cu 0.039976158 0.039976158 1.106063508 Cu 0.464714854 0.464714854 1.106063508 O 0.252345506 0.252345506 0.285738983 O 0.024221288 0.024221288 1.544049139 Ti 0.480469725 0.024221288 1.544049139 Ti 0.024221288 0.480469725 1.544049139 Ti 0.484702934 0.484702934 2.015504257 Ti 0.019988079 0.019988079 2.015504257 Ti 0.01575487 0.488936142 2.486959376 Ti 0.488936142 0.01575487 2.486959376 K_POINTS automatic 8 8 4 0 0 0 =================================================================== Christopher J. O'Brien cjobrien at ncsu.edu https://sites.google.com/a/ncsu.edu/cjobrien/ Ph.D. Candidate Computational Materials Group Department of Materials Science & Engineering North Carolina State University __________________________________________________________________ Please send all documents in PDF. For Word documents: Please use the 'Save as PDF' option before sending. ===================================================================
