Hi,<div><br></div><div><div>include OUTER SCF loop in SCF section.. </div></div><div><br></div><div><br></div><div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 50</div>
<div># MIXING 0.3</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 500</div><div> &END</div><div> &OT</div><div> MINIMIZER CG</div><div> PRECONDITIONER FULL_ALL</div>
<div> ENERGY_GAP 0.001</div><div> &END</div><div><br></div><div> &END SCF</div></div><div><br></div><div>This will change pre-conditioner frequently so that scf convergence is faster. If above option didn't work, try include these lines in DFT--XC section.</div>
<div><br></div><div><br></div><div><div><div> &XC_GRID</div><div> XC_DERIV SPLINE2</div><div> XC_SMOOTH_RHO NN50</div><div> &END XC_GRID</div></div><div><br></div><div><br></div><div>And re-run the job.</div>
<div><br></div><div><br></div><div>-Sandeep</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 22, 2012 at 4:05 AM, SeokYun <span dir="ltr"><<a href="mailto:kimse...@gmail.com" target="_blank">kimse...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span style="font-size:small;font-family:arial">Dear CP2K users,<div><br></div><div>I am running my job and I have this SCF convergence problem.</div>
<div><br></div><div>There is no SCF convergence issue initially, but usually after 50 steps, there is a convergence problem.</div><div><br></div><div>Rather than approaching EPS_SCF, the values are either staying constant or increasing.</div>
<div><br></div><div><div> 65 OT DIIS 0.15E+00 4.5 0.00002065 -131.7084955753 -4.55E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 66 OT DIIS 0.15E+00 4.2 0.00002066 -131.7085001385 -4.56E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 67 OT SD 0.15E+00 4.0 0.00002064 -131.7085030685 -2.93E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 68 OT SD 0.15E+00 4.2 0.00002064 -131.7085041649 -1.10E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 69 OT SD 0.15E+00 4.1 0.00002064 -131.7085052613 -1.10E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 70 OT SD 0.15E+00 4.4 0.00002065 -131.7085063577 -1.10E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div><div> Total charge density g-space grids: -0.0000005626</div>
<div><br></div><div> 71 OT SD 0.15E+00 4.3 0.00002065 -131.7085074543 -1.10E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -100.0000006853 -0.0000006853</div>
<div> Core density on regular grids: 100.0000001227 0.0000001227</div><div> Total charge density on r-space grids: -0.0000005626</div></div><div><br></div><div>Also here is my input file:</div>
<div><br></div><div><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">&GLOBAL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
PROJECT C20H14O</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> PRINT_LEVEL MEDIUM</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
RUN_TYPE GEO_OPT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">&END GLOBAL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&MOTION</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &GEO_OPT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
MINIMIZER CG</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> MAX_ITER 200</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
MAX_FORCE 5.0E-3</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END GEO_OPT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END MOTION</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">&FORCE_EVAL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
METHOD Quickstep</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &DFT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
BASIS_SET_FILE_NAME ./BASIS_SET</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> POTENTIAL_FILE_NAME ./POTENTIAL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&MGRID</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> CUTOFF 300</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END MGRID</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &QS</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
EPS_DEFAULT 1.0E-10</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END QS</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&SCF</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> EPS_SCF 1.0E-6</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
MAX_SCF 100</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> SCF_GUESS RESTART</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&OT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> MINIMIZER DIIS</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END OT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END SCF</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&XC</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &XC_FUNCTIONAL Pade</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END XC_FUNCTIONAL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END XC</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END DFT</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &SUBSYS</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&CELL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> ABC 40.000 40.000 40.000</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END CELL</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">&COORD</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 15.02103029 21.43572257 20.18000314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 12.13797029 19.86029257 20.10217314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 9.387700286 21.39858257 20.17763314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
H 12.31361029 18.71215257 20.04348314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 9.392820286 24.70136257 20.34288314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 8.494900286 20.88161257 20.15168314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 12.16548029 26.11910257 20.41407314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 8.512790286 25.23974257 20.36974314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 14.93316029 24.32580257 20.32459314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 17.27508029 19.49524257 20.06628314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 15.45990029 24.76075257 20.34681314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 18.34824029 16.68641257 19.89707314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 22.15934029 16.83150257 19.89931314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 22.84514029 19.70026257 20.05987314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">O 20.12023029 21.82217257 20.06602314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 17.05926029 14.17188257 19.77462314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 22.56556029 11.35336257 19.61229314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 18.37166029 11.22565257 19.61264314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 23.67063029 14.35575257 19.78200314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 12.11085029 26.74907257 20.92021314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 16.27474029 14.03204257 19.82687314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
H 24.60208029 14.24160257 19.67745314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 22.92407029 10.57705257 19.51190314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 24.88894029 21.35826257 19.98780314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 24.78771029 24.12058257 19.80812314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 27.56932029 19.53722257 20.15068314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 30.06265029 21.06305257 20.09477314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
C 30.04334029 23.99254257 19.90571314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">C 27.61230029 25.90008257 19.74150314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 27.60669029 26.98852257 19.67128314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
H 30.96030029 24.58552257 19.88310314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 30.90325029 20.48235257 20.14647314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 27.66110029 18.53225257 20.21699314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
H 23.86707029 24.53232257 19.76595314</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">H 17.89108029 10.23014257 19.46794314</p>
<p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END COORD</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&KIND H</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> BASIS_SET DZVP-GTH-PADE</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
POTENTIAL GTH-PADE-q1</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END KIND</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&KIND C</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> BASIS_SET DZVP-GTH-PADE</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
POTENTIAL GTH-PADE-q4</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END KIND</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&KIND O</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> BASIS_SET DZVP-GTH-PADE</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
POTENTIAL GTH-PADE-q6</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica"> &END KIND</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">
&END SUBSYS</p><p style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica">&END FORCE_EVAL</p></div><div><br></div><div><br></div><div>I think my input file is correct so I'm not so sure what the problem might be.</div>
<div><br></div><div>Can anyone give me an advice as to what the problem might be?</div><div><br></div><div>Thank you. I really appreciate it.</div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span></span><span class="HOEnZb"><font color="#888888">
<p></p>
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</font></span></blockquote></div><br></div>