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<p class="MsoNormal">Dear cp2k users,</p>
<p class="MsoNormal">I am relatively new to the program and I am interested in
performing static DFT energy and force calculations for Magnesium. The code I
wrote to perform the calculation runs smoothly in general until I add a “SMEAR”
section and “ADDED_MOS”, which then yields the following error:</p>
<p class="MsoNormal">________________________________________________________________</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black">*** 16:57:26 WARNING in
qs_environment:qs_init_subsys :: More added MOs<span style="mso-spacerun:yes"> </span>***</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*** requested than available. The full set of
unoccupied MOs will be used. ***</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*******************************************************</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*** ERROR in qs_init_subsys (MODULE
qs_environment) ***</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*******************************************************</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*** Extra MOs (ADDED_MOS) are required for
smearing ***</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>*** Program stopped at line number 1190 of
MODULE qs_environment ***</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>===== Routine Calling Stack ===== </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"> </span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>3 qs_init_subsys</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>2 quickstep_create_force_env</span></p>
<p class="MsoNormal" style="mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 252.0pt 280.0pt 308.0pt 336.0pt;
mso-layout-grid-align:none;text-autospace:none"><span style="font-size:11.0pt;
font-family:"Menlo Regular";color:black"><span style="mso-spacerun:yes"> </span>1 CP2K</span></p>
<p class="MsoNormal">________________________________________________________________</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Despite trying to increase/decrease the number of added
molecular orbitals for “ADDED_MOS”, I still get the error and the simulation
can’t run. I would very much appreciate somebody’s help in trying to understand
why the code is not working properly and how I could improve it. I attached my
code below this message for reference.</p>
<p class="MsoNormal">Thank you in advance for your comments,</p>
<p class="MsoNormal">Cheers,</p>
<p class="MsoNormal">Felipe</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">________________________________________________________________</p>
<p class="MsoNormal"><font size="2">&GLOBAL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>PROJECT magnesium_10</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>RUN_TYPE
ENERGY_FORCE</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>PRINT_LEVEL LOW</font></p><font size="2">
</font><p class="MsoNormal"><font size="2">&END GLOBAL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2">&FORCE_EVAL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>METHOD Quickstep</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&SUBSYS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&KIND Mg</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>ELEMENT<span> </span>Mg</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>BASIS_SET
SZV-GTH</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>POTENTIAL
GTH-PBE-q10</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END KIND</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&CELL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>A<span> </span>3.209400000<span> </span>0.000000000<span> </span>0.000000000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>B<span> </span>0.000000000<span> </span>3.209400000<span> </span>0.000000000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>C<span> </span>0.000000000<span> </span>0.000000000<span> </span>5.210800000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>ALPHA_BETA_GAMMA
90.0000000 90.0000000 120.0000000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END CELL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&COORD</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>Mg<span> </span>0.000000000<span> </span>0.000000000<span> </span>0.000000000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>Mg<span> </span>0.333333333<span> </span>0.666666666<span> </span>0.500000000</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END COORD</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END SUBSYS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&DFT</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span>
</span>BASIS_SET_FILE_NAME<span> </span>GTH_BASIS_SETS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span>
</span>POTENTIAL_FILE_NAME<span>
</span>GTH_POTENTIALS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&QS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>EPS_DEFAULT
1.0E-10</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END QS</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&MGRID</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>NGRIDS 4</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>CUTOFF 300</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>REL_CUTOFF 60</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END MGRID</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&XC</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span>
</span>&XC_FUNCTIONAL PBE</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END
XC_FUNCTIONAL</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END XC</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&SCF</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>SCF_GUESS ATOMIC</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>EPS_SCF 1.0E-7</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>MAX_SCF 300</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>ADDED_MOS 10</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&SMEAR ON</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>METHOD
FERMI_DIRAC</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span>
</span>ELECTRONIC_TEMPERATURE [K] 300</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END SMEAR</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span>
</span>&DIAGONALIZATION<span> </span>ON</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>ALGORITHM
STANDARD</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END
DIAGONALIZATION</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&MIXING<span> </span>T</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>METHOD
BROYDEN_MIXING</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>ALPHA 0.4</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>NBROYDEN 8</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END MIXING</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END SCF</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END DFT</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&PRINT</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&FORCES ON</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END FORCES</font></p><font size="2">
</font><p class="MsoNormal"><font size="2"><span> </span>&END PRINT</font></p><font size="2">
</font><p class="MsoNormal"><font size="2">&END FORCE_EVAL</font></p>