<div dir="ltr"><div>Hi all,</div><div><br></div><div>I am doing dos calculation of pyrolusite MnO2. I have run relax calculation and use the coordinate after the relax calculation in scf calculation. At this stage, everything work normally. When I try to run nscf calculation, the calculation stopped the following message come out:</div><div><br></div><div>' Check: negative/imaginary core charge= -0.000040 0.000000 '</div><div><br></div><div>May I know what is wrong with my calculation. I hereby attach my <a href="http://scf.in">scf.in</a> file and <a href="http://nscf.in">nscf.in</a> file for everyone reference.</div><div><br></div><div>1. <a href="http://scf.in">scf.in</a> file</div><div><br></div><div><div>&control</div><div> calculation = 'scf'</div><div> tstress=.true.</div><div> tprnfor=.true.</div><div> pseudo_dir='./'</div><div> outdir='./slabscf'</div><div> prefix='pyrolusite'</div><div> tefield=.true.</div><div> dipfield=.true.</div><div> /</div><div> &system</div><div> ibrav=8,</div><div> A=5.7126, B=6.2199, C=25.0</div><div> nat=36, ntyp=2,</div><div> nspin=2</div><div> starting_magnetization(1)=0.2</div><div> ecutwfc=37.0</div><div> ecutrho=250.0</div><div> occupations='smearing'</div><div> smearing='m-v'</div><div> degauss=0.01</div><div> edir=3</div><div> emaxpos=0.7</div><div> eopreg=0.10</div><div> eamp=0.001</div><div> /</div><div> &electrons</div><div> electron_maxstep=1000</div><div> conv_thr=1.0d-6</div><div> mixing_mode='local-TF'</div><div> mixing_beta=0.3</div><div> /</div><div>ATOMIC_SPECIES</div><div> Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</div><div> O 15.9994 O.pbe-kjpaw.UPF</div></div><div><div>ATOMIC_POSITIONS (angstrom)</div><div>O 1.428129 3.109734 0.000000</div><div>O 1.428129 0.000241 0.652526</div><div>Mn 1.428129 3.109896 1.883398</div><div>O 0.000000 1.885646 1.883398</div><div>O 0.000000 4.334118 1.883398</div><div>Mn 0.000000 0.000062 1.883398</div><div>O 0.000000 5.014614 4.987475</div><div>O 0.000000 1.205401 4.987475</div><div>Mn 0.000000 3.109816 4.987475</div><div>Mn 1.428129 0.000027 4.987475</div><div>O 1.428129 3.109734 3.767387</div><div>O 1.428129 0.000241 3.114269</div><div>O 1.428144 3.109942 6.277859</div><div>O 1.428140 0.000037 6.976687</div><div>Mn 1.428137 3.109956 8.263739</div><div>O -0.000008 1.837652 8.624445</div><div>O -0.000009 4.382261 8.624424</div><div>Mn -0.000005 0.000005 8.125603</div><div>O 4.284429 3.109734 0.000000</div><div>O 4.284429 0.000241 0.652526</div><div>Mn 4.284429 3.109896 1.883398</div><div>O 2.856300 1.885646 1.883398</div><div>O 2.856300 4.334118 1.883398</div><div>Mn 2.856300 0.000062 1.883398</div><div>O 2.856300 5.014614 4.987475</div><div>O 2.856300 1.205401 4.987475</div><div>Mn 2.856300 3.109816 4.987475</div><div>Mn 4.284429 0.000027 4.987475</div><div>O 4.284429 3.109734 3.767387</div><div>O 4.284429 0.000241 3.114269</div><div>O 4.284444 3.109942 6.277858</div><div>O 4.284443 0.000037 6.976682</div><div>Mn 4.284443 3.109956 8.263741</div><div>O 2.856291 1.837649 8.624444</div><div>O 2.856292 4.382262 8.624424</div><div>Mn 2.856292 0.000007 8.125603</div></div><div><div>K_POINTS (automatic)</div><div> 5 5 1 0 0 0</div></div><div><br></div><div>2. <a href="http://nscf.in">nscf.in</a> file</div><div><br></div><div><div> &control</div><div> calculation = 'nscf'</div><div> tstress=.true.</div><div> tprnfor=.true.</div><div> pseudo_dir='./'</div><div> outdir='./slabscf'</div><div> prefix='pyrolusite'</div><div> tefield=.true.</div><div> dipfield=.true.</div><div> /</div><div> &system</div><div> ibrav=8,</div><div> A=5.7126, B=6.2199, C=25.0</div><div> nat=36, ntyp=2,</div><div> nspin=2</div><div> starting_magnetization(1)=0.2</div><div> ecutwfc=37.0</div><div> ecutrho=250.0</div><div> occupations='tetrahedra'</div><div> smearing='m-v'</div><div> degauss=0.01</div><div> edir=3</div><div> emaxpos=0.7</div><div> eopreg=0.10</div><div> eamp=0.001</div><div> /</div><div> &electrons</div><div> electron_maxstep=1000</div><div> conv_thr=1.0d-6</div><div> mixing_mode='local-TF'</div><div> mixing_beta=0.3</div><div> /</div><div>ATOMIC_SPECIES</div><div> Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</div><div> O 15.9994 O.pbe-kjpaw.UPF</div></div><div><div>ATOMIC_POSITIONS (angstrom)</div><div>O 1.428129 3.109734 0.000000</div><div>O 1.428129 0.000241 0.652526</div><div>Mn 1.428129 3.109896 1.883398</div><div>O 0.000000 1.885646 1.883398</div><div>O 0.000000 4.334118 1.883398</div><div>Mn 0.000000 0.000062 1.883398</div><div>O 0.000000 5.014614 4.987475</div><div>O 0.000000 1.205401 4.987475</div><div>Mn 0.000000 3.109816 4.987475</div><div>Mn 1.428129 0.000027 4.987475</div><div>O 1.428129 3.109734 3.767387</div><div>O 1.428129 0.000241 3.114269</div><div>O 1.428144 3.109942 6.283084</div><div>O 1.428144 0.000036 6.975221</div><div>Mn 1.428140 3.109954 8.255713</div><div>O -0.000008 1.836476 8.625906</div><div>O -0.000008 4.383439 8.625887</div><div>Mn -0.000004 0.000009 8.129955</div><div>O 4.284429 3.109734 0.000000</div><div>O 4.284429 0.000241 0.652526</div><div>Mn 4.284429 3.109896 1.883398</div><div>O 2.856300 1.885646 1.883398</div><div>O 2.856300 4.334118 1.883398</div><div>Mn 2.856300 0.000062 1.883398</div><div>O 2.856300 5.014614 4.987475</div><div>O 2.856300 1.205401 4.987475</div><div>Mn 2.856300 3.109816 4.987475</div><div>Mn 4.284429 0.000027 4.987475</div><div>O 4.284429 3.109734 3.767387</div><div>O 4.284429 0.000241 3.114269</div><div>O 4.284444 3.109942 6.283084</div><div>O 4.284444 0.000036 6.975221</div><div>Mn 4.284440 3.109954 8.255713</div><div>O 2.856292 1.836476 8.625906</div><div>O 2.856292 4.383439 8.625887</div><div>Mn 2.856296 0.000009 8.129955</div></div><div><div>K_POINTS (automatic)</div><div> 10 10 1 0 0 0</div></div><div><br></div><div>Thank you for every replies and happy new year.</div><div><br></div><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Best Regards,<div><br></div><div><b>Ben Liew</b></div><div>Ph.D Student</div><div>Fuel Cell Institute,</div><div>The National University of Malaysia,</div><div>43600 Bangi,</div><div>Selangor, Malaysia.</div><div>Contact no. : +6016 552 0878</div><div>Email : <a href="mailto:liewkienben@gmail.com" target="_blank">liewkienben@gmail.com</a></div></div></div></div></div></div></div></div></div></div></div></div>
</div>