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<div><span id="result_box"><span class="hps">Dear</span> <span class="hps">Users</span><br /><span class="hps">I'm not</span> <span class="hps">getting</span> <span class="hps">run</span> <span class="hps">WARNING</span><span>:</span> <span class="hps">Because</span> <span class="hps">I can not</span> <span class="hps">run</span> <span class="hps">scf</span><span>-cycle</span> <span class="hps">with</span> <span class="hps">core</span> <span class="hps">density</span> <span class="hps">superposition</span><span>.</span> <span class="hps">Someone</span> <span class="hps">could help.</span><br /><br /><span class="hps">I can not</span> <span class="hps">with</span> <span class="hps">lower</span> <span class="hps atn">E-</span><span>core</span> <span class="hps">separation</span> <span class="hps">energy for</span> <span class="hps">less than</span> <span class="hps">-9</span><br /><span class="hps">Someone</span> <span class="hps">could help.</span></span></div>
<div><span><span class="hps"></span></span> </div>
<div><span><span><span class="hps">Commandline: <strong>x lstart -up -c</strong><br />Program input is: <strong>"13 -9.0 "</strong> <br /><br /></span></span></span>
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<pre>Invalid null command.
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
:WARNING: 0.563 Sb CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4S -10.912 -10.903
:WARNING: 0.382 Te CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: 0.382 Te CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
LSTART ENDS
0.5u 0.0s 0:00.55 98.1% 0+0k 0+1392io 0pf+0w
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