<div dir="ltr">Today, I tried with '1' and it converged, but the total force is nonzero at the end. My cutoff was at 300 Ry, so I am trying with 500 now. So far, it's been about an hour on two xeon cores and not a single energy update. The tail -f .out file just reads<div><br></div><div>...</div><div><div><font face="courier new, monospace"> SCF WAVEFUNCTION OPTIMIZATION</font></div><div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace"> Step Update method Time Convergence Total energy Change</font></div><div><font face="courier new, monospace"> ------------------------------------------------------------------------------</font></div><div><br></div><br>On Thursday, August 21, 2014 12:19:52 AM UTC-6, Ralph wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>I tried to calculate a single Ni atom (PBE, dzvp-molopt, 500 Ry cutoff). It works for both MULTIPLICITY 1 and MULTIPLICITY 3, although the latter doesn't seem to converge with the parameters I'm using.</div>
<div><br></div><div>You mentioned that your calculation crashes... Do you get any kind of error message? How far does it go?</div><div><br></div><div>Best,</div><div>rk</div></div><div><br><br><div class="gmail_quote">
On Wed, Aug 20, 2014 at 10:28 PM, Alex <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3xgI4p2aMpIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ned...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Thanks for the reply, but please read my entire post above. <div><br><br>On Wednesday, August 20, 2014 11:22:00 PM UTC-6, Sharma SRK Chaitanya Yamijala wrote:</div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div>Hi,<div>It seems you have given MULTIPLICITY = 2, in your input. Try with '1'.</div></div><div><div><br clear="all"><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br>
<br><br>
<br><br><br><br></font>******************************<u></u><wbr>**************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:times new roman,serif">Prof. Pati'</span></b>s group,<br>
<span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fsites.google.com%2Fsite%2Fsharmasrkcyamijala%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEQqKUPECgKmGkydM_Yp4SJsGH0gg';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fsites.google.com%2Fsite%2Fsharmasrkcyamijala%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEQqKUPECgKmGkydM_Yp4SJsGH0gg';return true;">https://sites.google.com/site/<u></u><wbr>sharmasrkcyamijala/</a><br>
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<br><br></div><div class="gmail_quote"><div><div>On Thu, Aug 21, 2014 at 5:31 AM, Alex <span dir="ltr"><<a>ned...@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div>
<div dir="ltr">Okay, this is a bit weird. Just for testing, I decided to get the total self-energy for Ni, just one atom in vacuum following Ralph's suggestions.<div><br></div><div>***<div><div><font face="courier new, monospace">&KIND Ni</font></div>
<div><font face="courier new, monospace"> ELEMENT Ni</font></div><div><font face="courier new, monospace"> BASIS_SET DZVP-MOLOPT-SR-GTH</font></div><div><font face="courier new, monospace"> POTENTIAL GTH-PBE-q18</font></div>
<div><font face="courier new, monospace"> &END KIND</font></div><div><font face="courier new, monospace"> &CELL</font></div><div><font face="courier new, monospace"> A 10.00000 0.000000 0.000000</font></div>
<div><font face="courier new, monospace"> B 0.000000 10.00000 0.000000</font></div><div><font face="courier new, monospace"> C 0.000000 0.000000 10.00000</font></div><div><font face="courier new, monospace"> &END CELL</font></div>
<div><font face="courier new, monospace"> &COORD</font></div><div><font face="courier new, monospace"> Ni 0.000000000 0.000000000 0.000000000</font></div><div><font face="courier new, monospace"> &END COORD</font></div>
<div><font face="courier new, monospace"> &END SUBSYS</font></div><div><font face="courier new, monospace"> &DFT</font></div><div><font face="courier new, monospace"> BASIS_SET_FILE_NAME BASIS_SET2</font></div>
<div><font face="courier new, monospace"> POTENTIAL_FILE_NAME GTH_POTENTIALS2</font></div><div><font face="courier new, monospace"> UKS TRUE</font></div><div><font face="courier new, monospace"> MULTIPLICITY 2</font></div>
</div><div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace">***</font></div><div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace">The message I get with above is "try a different multiplicity." </font></div>
<div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace">The manual states:</font></div><div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace">"MULTIPLICITY {Integer}</font></div>
<div><font face="courier new, monospace">Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons. [Edit]</font></div>
<div><font face="courier new, monospace">This optional keyword cannot be repeated and it expects precisely one integer."</font></div><div><font face="courier new, monospace"><br></font></div><div><font face="courier new, monospace">Here, we have 28 electrons, but setting multiplicity to 1 is not even an option, the simulation crashes. Any suggestions?</font></div>
<span><font color="#888888"><div><br></div></font></span></div></div></div></div><span><font color="#888888"><div><div>
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