Dear experts, After the relaxation calculation of 6.5gpa under pressure, the pressure term in the output results shows NaN. I want to know what the problem is and how I can improve it
The followings are my error and my input Error: Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Input: &control calculation = 'vc-relax' restart_mode = 'from_scratch' prefix = 'Ce' verbosity = 'high' disk_io = 'none' forc_conv_thr = 1.0d-4 etot_conv_thr = 1.0d-6 pseudo_dir='./pseudo' / &system ibrav = 0 nat = 2, ntyp = 1 ecutwfc = 180 occupations = 'smearing' smearing = 'gaussian' degauss = 0.01 noncolin=.true. lspinorb=.true. / &electrons mixing_beta = 0.4 conv_thr = 1.0d-11 / &ions ion_dynamics = 'bfgs' / &cell cell_dynamics = 'bfgs' press=65 press_conv_thr = 0.1 / ATOMIC_SPECIES Ce 1.0 Ce.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF K_POINTS {automatic} 9 9 6 0 0 0 CELL_PARAMETERS (angstrom) 1.468187636 2.973370615 0.000000000 -1.468187636 2.973370615 0.000000000 0.000000000 0.000000000 5.073052544 ATOMIC_POSITIONS (crystal) Ce 0.0979052192 0.0979052192 0.2500000000 Ce 0.9020947808 0.9020947808 0.7500000000 Yours sincerely, Zhyang
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