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<p style="margin-top:0;margin-bottom:0">Hello all,</p>
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<p style="margin-top:0;margin-bottom:0">I am currently trying to use Environ and am experiencing difficulty. When running vc-relax I am receiving the error "bands not converged". This is despite changing the environ_thr, tol, solvent_mode, conv_thr, diagonalization,
and mixing_mode. I have yet to see it complete a single full scf cycle, and watching the estimated scf accuracy it will periodically explode hitting values as large as 1700 Ry before finally giving the error message.</p>
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<p style="margin-top:0;margin-bottom:0">Any additional suggestions would be very much appreciated. Both the pw.x and environ.in files have been pasted below. I am using QE 6.2.1 and Environ 1.0.</p>
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<p style="margin-top:0;margin-bottom:0">Thanks,</p>
<p style="margin-top:0;margin-bottom:0">Lance Kavalsky</p>
<p style="margin-top:0;margin-bottom:0">University of Toronto</p>
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<div>&control</div>
<div> disk_io='high'</div>
<div> tprnfor = .TRUE.</div>
<div> restart_mode = 'from_scratch',</div>
<div> prefix = 'all',</div>
<div> calculation ='vc-relax',</div>
<div> outdir = './all',</div>
<div> Pseudo_dir = '~/qe_pseudo'</div>
<div> nstep = 1000000</div>
<div><br>
</div>
<div>/</div>
<div><br>
</div>
<div>&system</div>
<div> assume_isolated = 'slabz'</div>
<div> ibrav=0,</div>
<div> nat=33,</div>
<div> nbnd=120</div>
<div> nosym= .TRUE</div>
<div> ntyp=2,</div>
<div> ecutwfc=60,</div>
<div> degauss=0.02,</div>
<div> occupations='smearing'</div>
<div> smearing='mp'</div>
<div> vdw_corr='grimme-d2',</div>
<div>/</div>
<div><br>
</div>
<div> &electrons</div>
<div> mixing_mode='local-TF',</div>
<div> mixing_beta=0.2,</div>
<div> electron_maxstep=200,</div>
<div> conv_thr = 1.D-5</div>
<div>/</div>
<div><br>
</div>
<div>&ions</div>
<div><br>
</div>
<div>/</div>
<div><br>
</div>
<div>&cell</div>
<div><br>
</div>
<div>/</div>
<div><br>
</div>
<div>CELL_PARAMETERS</div>
<div><br>
</div>
<div> 18.638982356 0.000000000 0.000000000</div>
<div> -9.319491169 16.141832210 0.000000000</div>
<div> 0.000000000 0.000000000 43.442244346</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div><br>
</div>
<div>C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div><br>
</div>
<div>Li 2.465903098 2.847312956 7.998767559</div>
<div>C -0.001222067 -0.002150713 5.748168621</div>
<div>C -0.006894107 1.419668805 5.748711907</div>
<div>C -1.235385692 2.135486140 5.748168054</div>
<div>C -1.235385692 3.559103273 5.748168054</div>
<div>C -2.465827629 4.271813207 5.747820607</div>
<div>C -2.465827488 5.694593503 5.747451858</div>
<div>C -3.697991730 6.405978452 5.747822309</div>
<div>C -3.699995777 7.827928911 5.748170451</div>
<div>C 2.465832575 -0.007964030 5.748711231</div>
<div>C 2.465830973 1.415317747 5.733405805</div>
<div>C 1.225702627 2.131306376 5.733413904</div>
<div>C 1.225702627 3.563283037 5.733413904</div>
<div>C -0.006894107 4.274920608 5.748711907</div>
<div>C -0.001222067 5.696740126 5.748168621</div>
<div>C -1.233668925 6.405976111 5.747821630</div>
<div>C -1.231667255 7.827928014 5.748169206</div>
<div>C 4.932884056 -0.002150957 5.748168156</div>
<div>C 4.938555745 1.419665120 5.748705064</div>
<div>C 3.705961632 2.131305141 5.733395741</div>
<div>C 3.705961632 3.563284272 5.733395741</div>
<div>C 2.465830973 4.279271666 5.733405805</div>
<div>C 2.465832575 5.702553443 5.748711231</div>
<div>C 1.231662375 6.408544130 5.748170451</div>
<div>C 1.233666422 7.830494589 5.747822309</div>
<div>C 7.397488816 -0.000004090 5.747451858</div>
<div>C 7.397488675 1.422776206 5.747820607</div>
<div>C 6.167048845 2.135488891 5.748165854</div>
<div>C 6.167048845 3.559100522 5.748165854</div>
<div>C 4.938555745 4.274924293 5.748705064</div>
<div>C 4.932884056 5.696740370 5.748168156</div>
<div>C 3.699990897 6.408545027 5.748169206</div>
<div>C 3.697989227 7.830496930 5.747821630</div>
<div><br>
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<div><br>
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<div>K_POINTS automatic</div>
<div>4 4 1 0 0 0</div>
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<br>
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<p style="margin-top:0;margin-bottom:0">environ.in</p>
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<div>&ENVIRON</div>
<div>environ_type='input',</div>
<div>env_static_permittivity=7.58</div>
<div>environ_thr=5.0</div>
<div>/</div>
<div> &BOUNDARY</div>
<div>solvent_mode='full'</div>
<div>/</div>
<div> &ELECTROSTATIC</div>
<div> pbc_correction = 'parabolic'</div>
<div> pbc_dim = 2</div>
<div> pbc_axis = 3</div>
<div> tol = 1.D-13</div>
<div> /</div>
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