<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi, <div><br></div><div>The error is caused by an ill conditioned overlap matrix.</div><div>This generates numerical problems in the construction of the preconditioner, when the cholesky decomposition of the overlap matrix is needed.</div><div>You can choose a method that does not need the decomposition of the overlap matrix (e.g. another preconditioner).</div><div>Maybe it is enough to do so for the first steps of the optimization, and then switch back.</div><div>You can also try to slightly displace some atoms, in order to break symmetries. </div><div>However, the best solution would be to change basis sets. The basis sets in the BASIS_MOLOPT library should be safer in this respect. </div><div><br></div><div>kind regards</div><div> Marcella</div><div><br></div><div><br></div><div><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--------------------------------------------------------------<br>Marcella Iannuzzi Phone : ++41 44 635 4479<br>Physical Chemistry Institute FAX : ++41 44 635 6838<br>University of Zurich E-mail: <font class="Apple-style-span" color="#103ffb"><u>marcella<a href="mailto:hut...@pci.uzh.ch">@pci.uzh.ch</a></u></font><br>Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>---------------------------------------------------------------</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-weight: normal; font-style: normal; "><br></div></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"> </div> <br><div><div>On Aug 26, 2013, at 3:52 PM, anirban mondal wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:12.727272033691406px">Dear CP2K users/developers,</span><div><font face="arial, sans-serif"> I am trying to optimize a system (periodic) using the </font><span style="font-family:arial,sans-serif;font-size:12.727272033691406px"><b style="color:rgb(80,0,80)">aug-TZV2P-GTH </b><font color="#000000">basis set. I have got an error, appended following.</font></span></div> <div><font face="arial, sans-serif"><font color="#000000"><br></font></font></div><div><font face="arial, sans-serif"><font color="#000000">**********************************************</font></font></div><div><div style="font-family:arial,sans-serif"> <font color="#ff0000"> Step Update method Time Convergence Total energy Change</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> ------------------------------------------------------------------------------</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> Trace(PS): 184.0000000000</font></div><div style="font-family:arial,sans-serif"> <font color="#ff0000"> Electronic density on regular grids: -183.9999999144 0.0000000856</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> Core density on regular grids: 183.9999999874 -0.0000000126</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> Total charge density on r-space grids: 0.0000000730</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> Total charge density g-space grids: 0.0000000730</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div><div style="font-family:arial,sans-serif"> <font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> *****************************************************************************</font></div><div style="font-family:arial,sans-serif"> <font color="#ff0000"> *** 19:10:38 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> *** 0 err=-300 condition FAILED at line 98 ***</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> *****************************************************************************</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"><br> </font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> ===== Routine Calling Stack ===== </font></div><div style="font-family:arial,sans-serif"> <font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> 8 cp_fm_cholesky_decompose</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> 7 make_full_all</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> 6 make_preconditioner</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> 5 prepare_preconditioner</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> 4 init_scf_loop</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> 3 scf_env_do_scf</font></div><div style="font-family:arial,sans-serif"> <font color="#ff0000"> 2 qs_energies_scf</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> 1 CP2K</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> CP2K| condition FAILED at line 98</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> CP2K| Abnormal program termination, stopped by process number 0</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div><div style="font-family:arial,sans-serif"><font color="#ff0000"> cholesky_decomposition error at vector 450</font></div> <div style="font-family:arial,sans-serif"><font color="#ff0000"><br></font></div><div style="font-family:arial,sans-serif"><font color="#000000">*******************************************************</font></div><div style="font-family:arial,sans-serif"> <font color="#000000"><br></font></div><div><font color="#000000" style="font-family:arial,sans-serif">I have tried with the keyword "</font><span style="font-family:Arial,Helvetica,simsun,u5b8bu4f53;font-size:14px;line-height:25px"><font color="#ff0000"><b>CHOLESKY OFF</b></font></span><span style="font-family:arial,sans-serif;color:rgb(0,0,0)">" in the &SCF section and also played with the </span><span style="font-family:arial,sans-serif;color:rgb(0,0,0)">"</span><span style="font-size:13px;font-family:monospace;text-transform:uppercase"><b><font color="#ff0000">EPS_EIGVAL</font></b></span><span style="font-size:13px;font-family:monospace;color:rgb(0,0,0);text-transform:uppercase">" </span><span style="font-family:arial,sans-serif;color:rgb(0,0,0)">option in both the sides (by increasing and decreasing). But it didn't solve the problem.</span></div> <div style="font-family:arial,sans-serif;color:rgb(0,0,0)"><br></div><div style="font-family:arial,sans-serif;color:rgb(0,0,0)">INPUT FILE</div><div style="font-family:arial,sans-serif;color:rgb(0,0,0)">*************************************************</div> <div style="font-family:arial,sans-serif"><div><font color="#ff0000">&GLOBAL</font></div><div><font color="#ff0000"> PROJECT mmim-cl</font></div><div><font color="#ff0000"> RUN_TYPE GEO_OPT</font></div><div> <font color="#ff0000"> PRINT_LEVEL MEDIUM </font></div><div><font color="#ff0000">&END GLOBAL</font></div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000">&FORCE_EVAL</font></div><div><font color="#ff0000"> METHOD Quickstep</font></div> <div><br></div><div><font color="#ff0000"> &DFT</font></div><div><font color="#ff0000"> BASIS_SET_FILE_NAME /home1/bala/cp2k/tests/QS/GTH_BASIS_SETS </font></div><div><font color="#ff0000"> POTENTIAL_FILE_NAME /home1/bala/cp2k/tests/QS/POTENTIAL</font></div> <div><font color="#ff0000"> &MGRID</font></div><div><font color="#ff0000"> CUTOFF 600</font></div><div><font color="#ff0000"> NGRIDS<span class="" style="white-space:pre"> </span>5</font></div><div><font color="#ff0000"> REL_CUTOFF 40 </font></div> <div><font color="#ff0000"> &END MGRID</font></div><div><font color="#ff0000"> &QS</font></div><div><font color="#ff0000"> METHOD GPW </font></div><div><font color="#ff0000"> EPS_DEFAULT 1.0E-10 </font></div> <div><font color="#ff0000"> &END QS</font></div><div><br></div><div><span style="color:rgb(255,0,0)"> &SCF</span></div><div><span style="color:rgb(255,0,0)"> # </span><font color="#ff0000">CHOLESKY OFF</font></div> <div><font color="#ff0000"># EPS_EIGVAL 1.0</font></div><div><font color="#ff0000"> MAX_SCF 30 </font></div><div><font color="#ff0000"> EPS_SCF 1.0E-7</font></div><div><font color="#ff0000"> SCF_GUESS RESTART</font></div> <div><font color="#ff0000"> &OT ON</font></div><div><font color="#ff0000"> MINIMIZER CG</font></div><div><font color="#ff0000"> PRECONDITIONER FULL_ALL</font></div><div><font color="#ff0000"> ENERGY_GAP 0.001</font></div> <div><font color="#ff0000"> STEPSIZE 0.05</font></div><div><font color="#ff0000"> &END OT</font></div><div><font color="#ff0000"> &OUTER_SCF</font></div><div><font color="#ff0000"> MAX_SCF 500</font></div> <div><font color="#ff0000"> EPS_SCF 1.0E-7 </font></div><div><font color="#ff0000"> &END OUTER_SCF</font></div><div><font color="#ff0000"> &END SCF</font></div><div><font color="#ff0000"> &XC</font></div> <div><font color="#ff0000"> &XC_FUNCTIONAL PBE</font></div><div><font color="#ff0000"> &END XC_FUNCTIONAL</font></div><div><font color="#ff0000"> &vdW_POTENTIAL</font></div><div><font color="#ff0000"> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</font></div> <div><font color="#ff0000"> &PAIR_POTENTIAL</font></div><div><font color="#ff0000"> TYPE DFTD2</font></div><div><font color="#ff0000"> REFERENCE_FUNCTIONAL PBE </font></div><div><font color="#ff0000"> &END PAIR_POTENTIAL</font></div> <div><font color="#ff0000"> &END vdW_POTENTIAL</font></div><div><font color="#ff0000"> &XC_GRID</font></div><div><font color="#ff0000"> XC_DERIV SPLINE2</font></div><div><font color="#ff0000"> XC_SMOOTH_RHO NN50</font></div> <div><font color="#ff0000"> &END XC_GRID</font></div><div><font color="#ff0000"> &END XC</font></div><div><font color="#ff0000"> &END DFT</font></div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000"> &SUBSYS</font></div> <div><font color="#ff0000"> &CELL </font></div><div><font color="#ff0000"> ABC 8.652 7.858 10.539 </font></div><div><font color="#ff0000"> ALPHA_BETA_GAMMA 90.0 106.34 90.00</font></div><div><font color="#ff0000"> &END CELL</font></div> <div><font color="#ff0000"> &COORD</font></div><div><font color="#ff0000"> @INCLUDE coor.xyz </font></div><div><font color="#ff0000"> &END COORD</font></div><div><font color="#ff0000"><br></font></div> <div><font color="#ff0000"> &KIND H</font></div><div><font color="#ff0000"> BASIS_SET aug-DZVP-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q1</font></div><div><font color="#ff0000"> &END KIND </font></div> <div><font color="#ff0000"> &KIND C</font></div><div><font color="#ff0000"> BASIS_SET aug-DZVP-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q4</font></div><div><font color="#ff0000"> &END KIND </font></div> <div><font color="#ff0000"> &KIND N</font></div><div><font color="#ff0000"> BASIS_SET aug-DZVP-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q5</font></div><div><font color="#ff0000"> &END KIND </font></div> <div><font color="#ff0000"> &KIND Cl</font></div><div><font color="#ff0000"> BASIS_SET aug-DZVP-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q7 </font></div><div><font color="#ff0000"> &END KIND</font></div> <div><font color="#ff0000"> &END SUBSYS</font></div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000">&END FORCE_EVAL</font></div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000">&MOTION</font></div> <div><font color="#ff0000"> &GEO_OPT</font></div><div><font color="#ff0000"> MINIMIZER BFGS </font></div><div><font color="#ff0000"> MAX_ITER 50000</font></div><div><font color="#ff0000"> &END GEO_OPT</font></div> <div><font color="#ff0000">&END MOTION</font></div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000"><br></font></div><div><font color="#000000">*************************************************************</font></div> <div style="color:rgb(0,0,0)"><br></div></div><div style="font-family:arial,sans-serif;color:rgb(0,0,0)"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px">Any one can give help?</span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px"> <br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px"><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px">Thank you very much.</span><br> </div><div style="font-family:arial,sans-serif;color:rgb(0,0,0)"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:13px"><br></span></div><div><font face="Arial, Helvetica, sans-serif">regards;</font></div> <div><font face="Arial, Helvetica, sans-serif">anirban</font></div><div style="font-family:arial,sans-serif;color:rgb(0,0,0)"><br></div></div><div><font face="arial, sans-serif"><font color="#000000"><br clear="all"></font></font><div> <br></div>-- <br><div><b style="color:rgb(0,51,51)"><div style="display:inline!important"><b>Anirban Mondal</b></div></b></div><div style="text-align:center"><div><div style="text-align:center"><font color="#003333"><b><i><span style="line-height:115%" lang="EN-IN"></span></i></b></font></div> <font color="#003333"><b><i><span style="line-height:115%" lang="EN-IN"></span></i></b></font></div> </div><div><font color="#003333"><b>Molecular Simulations Lab.</b></font></div><div><font color="#003333"><b><span style="background-color:rgb(255,255,255);font-family:tahoma,arial,helvetica,sans-serif">Jawaharlal Nehru Centre for Advanced Scientific Research</span></b></font></div> <div><font color="#003333"><b>Bangalore-560064</b></font></div><div><b style="color:rgb(0,51,51)">India</b></div> </div></div><div><br class="webkit-block-placeholder"></div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a 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