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<div>Hello everyone </div>
<div> </div>
<div>I am getting an error ortho went bananas while running the following code. As it was discussed in various pw forums we can get rid of this problem by reducing dt or increasing ortho_max. But none of them helped. Any small hint or help is welcomed.</div>
<div> </div>
<div>Thanks</div>
<div>Kartikeya Dixit</div>
<div>Ph.D Scholar</div>
<div>IIT Kanpur, India </div>
<div> </div>
<div> </div>
<div>&control</div>
<div> calculation='cp',</div>
<div> restart_mode='from_scratch',</div>
<div> nstep=10, iprint=20, isave=20,</div>
<div> dt=2,</div>
<div> ndr=90, ndw=91,</div>
<div> pseudo_dir='/home/bmrl/qe-6.0/<wbr />pseudo/',</div>
<div> outdir='/home/bmrl/qe-6.0/<wbr />tempdir/',</div>
<div> /</div>
<div> &system</div>
<div> ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14,</div>
<div> nat=96, ntyp=2, nbnd=256, nspin=1,</div>
<div> ecutwfc=20.0, ecutrho=80.0,</div>
<div> nr1b=16, nr2b=16, nr3b=16,</div>
<div> qcutz=150., q2sigma=2.0, ecfixed=16.0,</div>
<div> /</div>
<div> &electrons</div>
<div> electron_dynamics='damp', electron_damping=0.0002,</div>
<div> startingwfc='random', ampre=0.01,</div>
<div> emass=700., emass_cutoff=3.,</div>
<div> orthogonalization='ortho',<wbr />ortho_eps=1.D-4,ortho_max=20</div>
<div> </div>
<div> /</div>
<div> &ions</div>
<div> ion_dynamics='none',</div>
<div> ion_radius(1)=1.0, ion_radius(2)=1.0,</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> O 16.00 O.pbe-hgh.UPF</div>
<div> Si 28.00 Si.pbe-hgh.UPF</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div> Si 9.97400 6.18200 10.09600</div>
<div>O 10.73300 7.57300 9.81000</div>
<div>O 9.21500 4.79100 10.38200</div>
<div>Si 1.58400 4.73800 1.98600</div>
<div>O 2.69700 3.91500 2.80700</div>
<div>O 0.47000 5.56200 1.16400</div>
<div>Si 8.91900 7.87100 14.01700</div>
<div>O 10.26400 8.75600 14.02000</div>
<div>O 7.57400 6.98600 14.01400</div>
<div>Si 14.02300 5.59500 12.09600</div>
<div>O 13.94600 6.40800 13.48400</div>
<div>O 14.10000 4.78300 10.70700</div>
<div>Si 0.28400 1.63200 13.19600</div>
<div>O 0.16300 3.02000 14.00300</div>
<div>O 0.40500 0.24400 12.38800</div>
<div>Si 8.04100 13.89100 4.94300</div>
<div>O 9.64300 13.73600 4.88500</div>
<div>O 6.43900 14.04500 5.00000</div>
<div>Si 9.73700 7.14700 5.54700</div>
<div>O 9.33100 5.60800 5.78500</div>
<div>O 10.14400 8.68800 5.30900</div>
<div>Si 11.01100 14.02700 9.05600</div>
<div>O 9.51100 14.01600 9.64300</div>
<div>O 12.51100 14.03700 8.46900</div>
<div>Si 12.27100 0.49400 4.99400</div>
<div>O 11.35400 0.99800 3.77000</div>
<div>O 13.18800 -0.00900 6.21900</div>
<div>Si 3.33100 6.05100 13.38200</div>
<div>O 2.64900 7.36400 14.01800</div>
<div>O 4.01200 4.73700 12.74600</div>
<div>Si 13.93200 12.22900 12.33800</div>
<div>O 13.83300 10.64200 12.08500</div>
<div>O 14.03100 13.81700 12.59100</div>
<div>Si 2.91700 13.62900 2.13900</div>
<div>O 1.69600 14.02100 3.11200</div>
<div>O 4.13900 13.23700 1.16500</div>
<div>Si 7.59600 0.62100 0.30500</div>
<div>O 6.02600 0.78500 0.61900</div>
<div>O 9.16800 0.45700 -0.01000</div>
<div>Si 3.33900 0.25800 5.24900</div>
<div>O 1.81800 0.51400 5.71000</div>
<div>O 4.86100 0.00100 4.78900</div>
<div>Si 14.02000 10.49300 6.34600</div>
<div>O 14.02100 9.51000 7.62100</div>
<div>O 14.01900 11.47600 5.07000</div>
<div>Si 6.18400 0.91400 12.58900</div>
<div>O 5.02200 -0.02300 11.98700</div>
<div>O 7.34700 1.85300 13.19100</div>
<div>Si 6.34900 9.75100 9.83900</div>
<div>O 5.28500 9.24600 10.93600</div>
<div>O 7.41500 10.25600 8.74100</div>
<div>Si 13.06000 5.56100 -0.00200</div>
<div>O 12.77900 7.14600 -0.03800</div>
<div>O 13.34100 3.97600 0.03500</div>
<div>Si 12.87400 0.93700 12.45700</div>
<div>O 11.74500 1.91000 13.06600</div>
<div>O 14.00300 -0.03600 11.84700</div>
<div>Si 4.04900 14.00800 11.77600</div>
<div>O 2.87100 14.02300 12.87400</div>
<div>O 5.22700 13.99200 10.67800</div>
<div>Si 11.31800 13.24000 0.74600</div>
<div>O 9.92000 14.00000 0.50200</div>
<div>O 12.71700 12.47900 0.99000</div>
<div>Si 8.54500 12.84000 14.01100</div>
<div>O 7.22000 11.92600 14.00200</div>
<div>O 9.87100 13.75500 14.02000</div>
<div>Si 2.13000 9.49300 -0.02700</div>
<div>O 0.81400 10.42000 -0.01200</div>
<div>O 3.44700 8.56600 -0.04200</div>
<div>Si 14.00400 5.49500 5.24400</div>
<div>O 14.00700 6.68000 4.15400</div>
<div>O 14.00200 4.30900 6.33500</div>
<div>Si 8.62100 5.94100 0.74100</div>
<div>O 8.19700 7.28700 -0.03400</div>
<div>O 9.04500 4.59400 1.51700</div>
<div>Si 8.90000 0.81000 8.34400</div>
<div>O 8.38300 1.48600 6.97800</div>
<div>O 9.41800 0.13300 9.71200</div>
<div>Si 2.95300 12.25800 7.00200</div>
<div>O 3.65700 10.88400 6.54300</div>
<div>O 2.24900 13.63200 7.46100</div>
<div>Si 6.06100 8.81700 3.48800</div>
<div>O 6.74400 10.16900 2.94200</div>
<div>O 5.37800 7.46500 4.03600</div>
<div>Si 5.05800 4.28800 8.36900</div>
<div>O 4.52600 2.79300 8.64300</div>
<div>O 5.59100 5.78300 8.09600</div>
<div>Si -0.01500 8.64000 4.81700</div>
<div>O -0.05300 10.16100 4.29200</div>
<div>O 0.02400 7.11700 5.34200</div>
<div>Si -0.01200 10.62300 11.37400</div>
<div>O -0.00700 10.54000 9.76600</div>
<div>O -0.01700 10.70600 12.98200</div>
<div>Si 0.67400 4.90100 9.33300</div>
<div>O 0.01000 3.44100 9.19400</div>
<div>O 1.33900 6.36200 9.47200</div>
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