<div dir="ltr"><div>Dear CP2K users,</div><div> </div> <div>I'm trying to set up a QS calculation of EPR magnetic properties of NaCl type crystals into which doped transition metal ions. However we encountered a convergence problem as soon as the "current calculation " job starts. </div><div> </div> <div>The message is followed:</div><div> </div><div>-------------------------------------------------------------------------------- </div> <div>*** Start current Calculation *** Inizialization of the current environment To get CURRENT parameters within PBC you need localized zero order orbitals CURRENT| Gauge used R_AND_STEP_FUNCTION CURRENT| Use old gauge code T CURRENT| Compute chi for PBC calculation T CURRENT| Orbital center used WANNIER CURRENT| Compute 260 selected response functions out of 260 for spin 1 CURRENT| There is a total of 260 (clustered) center(s) for spin 1 CURRENT| Compute 259 selected response functions out of 259 for spin 2 CURRENT| There is a total of 259 (clustered) center(s) for spin 2 CURRENT| Calculation of the p and (r-d)xp operators applied to psi0 CURRENT| current_operators: CheckSum L_x = 0.1075579152983971E+08 CURRENT| current_operators: CheckSum L_y = 0.1075613503806711E+08 CURRENT| current_operators: CheckSum L_z = 0.1074174864868970E+08 CURRENT| current_operators: CheckSum P_x = 0.2095122596008357E+03 CURRENT| current_operators: CheckSum P_y = 0.2095122597965540E+03 CURRENT| current_operators: CheckSum P_z = 0.2094514062936749E+03 *** Self consistent optimization of the response wavefunctions ***</div> <div>Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Response to the perturbation operator P_x Iteration Method Restart Stepsize Convergence Time -------------------------------------------------------------------------------- 1 PCG F 0.00E+00 0.0005645548 1.88 2 PCG F 0.65E-02 0.0004104050 2.83 3 PCG F 0.95E-02 0.0005342940 3.78 4 PCG F 0.65E-02 0.0005775678 4.81 5 PCG F 0.12E-01 0.0002175021 5.76 6 PCG F 0.15E-01 0.0003167685 6.71 7 PCG F 0.11E-01 0.0002438622 7.85 8 PCG F 0.17E-01 0.0001200927 8.80 9 PCG F 0.44E-01 0.0003625334 9.88 10 PCG F 0.16E-01 0.0005849186 10.89 11 PCG F 0.77E-02 0.0002077820 11.85 12 PCG F 0.12E-01 0.0001416913 12.86 13 PCG F 0.27E-01 0.0001917244 13.92 14 PCG F 0.13E-01 0.0001881651 14.88 15 PCG F 0.79E-02 0.0001655726 15.97 16 PCG F 0.37E-01 0.0001248280 16.97 17 PCG F 0.25E-01 0.0001401467 17.92 18 PCG F 0.10E-01 0.0002603074 18.96 19 PCG F 0.33E-01 0.0001861282 19.91 20 PCG F 0.13E-01 0.0001875534 20.86 21 PCG F 0.32E-01 0.0002338661 21.81 22 PCG F 0.15E-01 0.0002797592 22.88 23 PCG F 0.75E-02 0.0001564825 23.97 24 PCG F 0.44E-01 0.0004296774 25.36 25 PCG F 0.43E-01 0.0003670127 26.34 26 PCG F 0.12E-01 0.0001827137 27.47 27 PCG F 0.13E-01 0.0002811690 28.43 28 PCG F 0.18E-01 0.0002879992 29.40 29 PCG F 0.20E-01 0.0002451334 30.36 30 PCG F 0.83E-02 0.0002721858 31.48 31 PCG T 0.40E-01 0.0005828498 32.75 32 PCG F 0.92E-02 0.0006058013 34.29 33 PCG F 0.34E-01 0.0001909972 35.23 34 PCG F 0.15E-01 0.0004781541 36.34 35 PCG F 0.11E-01 0.0002734769 37.51 36 PCG F 0.25E-01 0.0011724429 38.89 37 PCG F 0.28E-01 0.0009580690 40.04 38 PCG F 0.25E-01 0.0002626740 41.10 39 PCG F 0.13E-01 0.0004089794 42.10 40 PCG F 0.11E-01 0.0001815872 43.13 41 PCG F 0.23E-01 0.0005746123 44.21 42 PCG F 0.63E-02 0.0004449090 45.22 43 PCG F 0.34E-01 0.0007450151 46.34 44 PCG F 0.59E-02 0.0003882099 47.29 45 PCG F 0.67E-01 0.0003010523 48.61 46 PCG F 0.23E-01 0.0009782303 49.56 47 PCG F 0.13E-01 0.0009607723 51.17 48 PCG F 0.38E-01 0.0010698243 52.50 49 PCG F 0.11E-01 0.0002619895 53.82 50 PCG F 0.29E-01 0.0006729204 54.83 The linear solver didnt converge! Maximum number of iterations reached.</div> <div>-------------------------------------------------------------------------------- I was trying to decrease the keyword "ENERGY_GAP 2.0E-004" and increase "MAX_ITER", but the program was aborted afterward.</div><div> The error message is followed:</div><div> -------------------------------------------------------------------------------- *** Start current Calculation *** Inizialization of the current environment To get CURRENT parameters within PBC you need localized zero order orbitals CURRENT| Gauge used R_AND_STEP_FUNCTION CURRENT| Use old gauge code T CURRENT| Compute chi for PBC calculation T CURRENT| Orbital center used WANNIER CURRENT| Compute 260 selected response functions out of 260 for spin 1 CURRENT| There is a total of 260 (clustered) center(s) for spin 1 CURRENT| Compute 259 selected response functions out of 259 for spin 2 CURRENT| There is a total of 259 (clustered) center(s) for spin 2 CURRENT| Calculation of the p and (r-d)xp operators applied to psi0 CURRENT| current_operators: CheckSum L_x = 0.1075579154261990E+08 CURRENT| current_operators: CheckSum L_y = 0.1075613501246297E+08 CURRENT| current_operators: CheckSum L_z = 0.1074174867173965E+08 CURRENT| current_operators: CheckSum P_x = 0.2095122596008357E+03 CURRENT| current_operators: CheckSum P_y = 0.2095122597965540E+03 CURRENT| current_operators: CheckSum P_z = 0.2094514062936749E+03 *** Self consistent optimization of the response wavefunctions *** Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr Response to the perturbation operator P_x Iteration Method Restart Stepsize Convergence Time -------------------------------------------------------------------------------- 1 PCG F 0.00E+00 0.0111934742 5.20 2 PCG F 0.26E+00 0.0168502715 6.15 3 PCG F 0.80E-01 0.0211182672 7.11 4 PCG F 0.42E-01 0.0141167009 8.05 5 PCG F 0.66E-01 0.0211785481 8.98 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ tr(Ap_j*p_j) < 0 * * | * * O/| * * /| | * * / \ qs_linres_methods.F:520 * ******************************************************************************* ===== Routine Calling Stack ===== 5 linres_solver 4 current_response 3 linres_calculation_low 2 linres_calculation 1 CP2K -------------------------------------------------------------------------------- The question is that are there any parameters need to be changed to make the calculation work? Or simply i just missed some important steps? </div><div> Input files are attached.</div><div> </div></div>