<div>Dear Prof. Hutter</div><div> </div><div>Thanks for your response. I have used cut off 800, 1000. Now, I am using 1200. With 800 and 1000, I did not have the previous error, but SCF did not converge. So I have increased the cutoff to 1200.</div><div>Is there any other meta-GGA in cp2k, which can calculate stress tensor with UKS/LSD?</div><div> </div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 4, 2021 at 5:24:46 AM UTC-7 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi the SCAN functional is notorious for bad convergence/stability. I would first try to set CUTOFF 800 REL_CUTOFF 80 If this doesn't work increase the cutoff further. I also don't have any experience with &XC_GRID XC_DERIV NN50_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID I would suggest not to use it without any thorough testing for the SCAN functional. The problem is that meta-functionals need consistent rho - grad.rho - tau, smoothing destroys this. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Amitava Banerjee" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 02/03/2021 04:33AM Subject: [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf). hi I am using SCAN to optimize bulk metal and oxide systems with SCAN. After completing 2 steps in the SCF wavefunction optimization, it gives error ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ KS energy is an abnormal value (NaN/Inf). * * | * * O/| * * /| | * * / \ qs_ks_methods.F:890 * ******************************************************************************* Input is here: &GLOBAL PROJECT_NAME Ni RUN_TYPE CELL_OPT PRINT_LEVEL LOW FLUSH_SHOULD_FLUSH .TRUE. &END GLOBAL &MOTION &CELL_OPT TYPE DIRECT_CELL_OPT MAX_DR 4.5E-04 MAX_FORCE 1.0E-04 RMS_DR 4.5E-04 RMS_FORCE 4.5E-04 MAX_ITER 200 OPTIMIZER BFGS &END CELL_OPT &GEO_OPT OPTIMIZER BFGS &END GEO_OPT &END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL POTENTIAL_FILE_NAME GTH_POTENTIALS UKS &MGRID NGRIDS 5 CUTOFF 400 REL_CUTOFF 60 &END MGRID &QS METHOD GPW ! to optimize the geometry the GPW method will be used &END QS &SCF MAX_SCF 400 EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &DIAGONALIZATION ON &END DIAGONALIZATION &MIXING ALPHA 0.1 &END MIXING &SMEAR METHOD FERMI_DIRAC &END SMEAR &END SCF &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN50_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID &vdW_POTENTIAL POTENTIAL_TYPE NON_LOCAL &NON_LOCAL TYPE RVV10 PARAMETERS 15.7 0.0093 KERNEL_FILE_NAME rVV10_kernel_table.dat &END &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORD_FILE_FORMAT xyz COORD_FILE_NAME NiNiO-pos-1.xyz &END TOPOLOGY &CELL PERIODIC XYZ ! we are considering the system periodic in the three directions ALPHA_BETA_GAMMA 90 90 90 ABC 3.505798 3.505798 3.505798 &END CELL &KIND Ni ELEMENT Ni BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q18 &END KIND &END SUBSYS &END FORCE_EVAL. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/71a1f8cb-7220-4b57-a1fe-23e8b6f9bb1bn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/71a1f8cb-7220-4b57-a1fe-23e8b6f9bb1bn%2540googlegroups.com&source=gmail&ust=1612977261955000&usg=AFQjCNGBpSRX21tc8TEaE1JF2L2B9d_R4g">https://groups.google.com/d/msgid/cp2k/71a1f8cb-7220-4b57-a1fe-23e8b6f9bb1bn%40googlegroups.com</a>. </blockquote></div>