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Hello,</div>
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I am trying to relax the bulk structure of CoI2 with SSSP Efficiency (version 1.0) Pseudopotentials, but met with the following error:
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"S matrix not positive definite". This might be due to the input structures, but the structure is taken from the COD.cif. I am attaching the input file.
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However, the same input file runs and convergence is achieved when the pseudopotential is changed to SSSP Efficiency (version 0.7).<br>
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I am not able to understand the problem with the version of pseudopotential. Thank you very much.
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<input_file></div>
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<span>&control<br>
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<div>calculation = 'vc-relax',<br>
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<div>prefix = 'CoI2',<br>
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<div>tprnfor = .true.,<br>
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<div>verbosity = "high"<br>
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<div>forc_conv_thr = 0.001,<br>
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<div>pseudo_dir = "./"<br>
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<div>outdir = './',<br>
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<div>wfcdir = './'<br>
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<div>/<br>
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<div>&system<br>
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<div>nspin = 1,<br>
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<div>ecutwfc = 55,<br>
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<div>nat = 3<br>
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<div>occupations = 'smearing',<br>
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<div>ibrav = 0,<br>
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<div>degauss = 0.02,<br>
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<div>smearing = 'marzari-vanderbilt',<br>
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<div>tot_charge = -0.00,<br>
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<div>ntyp = 2<br>
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<div>ecutrho = 440,<br>
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<div>input_dft = "vdw-df2-c09"<br>
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<div>/<br>
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<div>&electrons<br>
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<div>electron_maxstep = 200,<br>
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<div>conv_thr = 5e-09,<br>
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<div>mixing_beta = 3.0000000000d-01<br>
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<div>/<br>
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<div>&ions<br>
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<div>ion_dynamics = 'bfgs',<br>
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<div>/<br>
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<div>&cell<br>
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<div>cell_dynamics = 'bfgs',<br>
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<div>ATOMIC_SPECIES<br>
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<div>Co 58.93 Co_pbe_v1.2.uspp.F.UPF<br>
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<div>I 126.90 I.pbe-n-kjpaw_psl.0.2.UPF<br>
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<div>CELL_PARAMETERS {angstrom}<br>
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<div> 3.96000 0.00000 0.00000<br>
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<div> -1.98000 3.42946 0.00000<br>
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<div> 0.00000 0.00000 6.65000<br>
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<div>ATOMIC_POSITIONS {crystal}<br>
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<div>Co 0.00000 0.00000 0.00000<br>
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<div>I 0.33333 0.66667 0.25000<br>
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<div>I 0.66667 0.33333 0.75000<br>
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<div>K_POINTS {automatic}<br>
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<div>10 10 10 0 0 0<br>
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Postdoctoral Associate</p>
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Andreussi Group</p>
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Physics Dept.<br>
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