<div dir="ltr">Dear <span class="_username" style="white-space: nowrap;"><span class="IVILX2C-D-a">feihu liu</span></span><span style="white-space: nowrap;"> </span><div><span style="white-space: nowrap;"><br></span></div><div><span style="white-space: nowrap;">I could run your system with linear response.</span></div><div><span style="white-space: nowrap;">I post here input and output. Please note that the calculation is not complete and it should be restarted to obtain the g-tensor. </span></div><div><span style="white-space: nowrap;">Kind regards</span></div><div><span style="white-space: nowrap;">Marcella</span></div><div><span style="white-space: nowrap;"><br></span></div><div><span style="white-space: nowrap;"><br></span><br>On Thursday, December 22, 2016 at 12:56:10 PM UTC+1, feihu liu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear CP2K users,</div><div><br></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><br></div>
<div>The message is followed:</div><div><br></div><div>------------------------------<wbr>------------------------------<wbr>--------------------<br></div>
<div>*** Start current Calculation ***<br>
Inizialization of the current environment<br>
To get CURRENT parameters within PBC you need localized zero order orbitals <br>
CURRENT| Gauge used R_AND_STEP_FUNCTION<br>
CURRENT| Use old gauge code T<br>
CURRENT| Compute chi for PBC calculation T<br>
CURRENT| Orbital center used WANNIER<br>
CURRENT| Compute 260 selected response functions out of 260 for spin 1<br>
CURRENT| There is a total of 260 (clustered) center(s) for spin 1<br>
CURRENT| Compute 259 selected response functions out of 259 for spin 2<br>
CURRENT| There is a total of 259 (clustered) center(s) for spin 2<br>
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0<br>
CURRENT| current_operators: CheckSum L_x = 0.1075579152983971E+08<br>
CURRENT| current_operators: CheckSum L_y = 0.1075613503806711E+08<br>
CURRENT| current_operators: CheckSum L_z = 0.1074174864868970E+08<br>
CURRENT| current_operators: CheckSum P_x = 0.2095122596008357E+03<br>
CURRENT| current_operators: CheckSum P_y = 0.2095122597965540E+03<br>
CURRENT| current_operators: CheckSum P_z = 0.2094514062936749E+03<br>
*** Self consistent optimization of the response wavefunctions ***</div>
<div>Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Response to the perturbation operator P_x<br>
Iteration Method Restart Stepsize Convergence Time<br>
------------------------------<wbr>------------------------------<wbr>--------------------<br>
1 PCG F 0.00E+00 0.0005645548 1.88<br>
2 PCG F 0.65E-02 0.0004104050 2.83<br>
3 PCG F 0.95E-02 0.0005342940 3.78<br>
4 PCG F 0.65E-02 0.0005775678 4.81<br>
5 PCG F 0.12E-01 0.0002175021 5.76<br>
6 PCG F 0.15E-01 0.0003167685 6.71<br>
7 PCG F 0.11E-01 0.0002438622 7.85<br>
8 PCG F 0.17E-01 0.0001200927 8.80<br>
9 PCG F 0.44E-01 0.0003625334 9.88<br>
10 PCG F 0.16E-01 0.0005849186 10.89<br>
11 PCG F 0.77E-02 0.0002077820 11.85<br>
12 PCG F 0.12E-01 0.0001416913 12.86<br>
13 PCG F 0.27E-01 0.0001917244 13.92<br>
14 PCG F 0.13E-01 0.0001881651 14.88<br>
15 PCG F 0.79E-02 0.0001655726 15.97<br>
16 PCG F 0.37E-01 0.0001248280 16.97<br>
17 PCG F 0.25E-01 0.0001401467 17.92<br>
18 PCG F 0.10E-01 0.0002603074 18.96<br>
19 PCG F 0.33E-01 0.0001861282 19.91<br>
20 PCG F 0.13E-01 0.0001875534 20.86<br>
21 PCG F 0.32E-01 0.0002338661 21.81<br>
22 PCG F 0.15E-01 0.0002797592 22.88<br>
23 PCG F 0.75E-02 0.0001564825 23.97<br>
24 PCG F 0.44E-01 0.0004296774 25.36<br>
25 PCG F 0.43E-01 0.0003670127 26.34<br>
26 PCG F 0.12E-01 0.0001827137 27.47<br>
27 PCG F 0.13E-01 0.0002811690 28.43<br>
28 PCG F 0.18E-01 0.0002879992 29.40<br>
29 PCG F 0.20E-01 0.0002451334 30.36<br>
30 PCG F 0.83E-02 0.0002721858 31.48<br>
31 PCG T 0.40E-01 0.0005828498 32.75<br>
32 PCG F 0.92E-02 0.0006058013 34.29<br>
33 PCG F 0.34E-01 0.0001909972 35.23<br>
34 PCG F 0.15E-01 0.0004781541 36.34<br>
35 PCG F 0.11E-01 0.0002734769 37.51<br>
36 PCG F 0.25E-01 0.0011724429 38.89<br>
37 PCG F 0.28E-01 0.0009580690 40.04<br>
38 PCG F 0.25E-01 0.0002626740 41.10<br>
39 PCG F 0.13E-01 0.0004089794 42.10<br>
40 PCG F 0.11E-01 0.0001815872 43.13<br>
41 PCG F 0.23E-01 0.0005746123 44.21<br>
42 PCG F 0.63E-02 0.0004449090 45.22<br>
43 PCG F 0.34E-01 0.0007450151 46.34<br>
44 PCG F 0.59E-02 0.0003882099 47.29<br>
45 PCG F 0.67E-01 0.0003010523 48.61<br>
46 PCG F 0.23E-01 0.0009782303 49.56<br>
47 PCG F 0.13E-01 0.0009607723 51.17<br>
48 PCG F 0.38E-01 0.0010698243 52.50<br>
49 PCG F 0.11E-01 0.0002619895 53.82<br>
50 PCG F 0.29E-01 0.0006729204 54.83<br>
The linear solver didnt converge! Maximum number of iterations reached.</div>
<div>------------------------------<wbr>------------------------------<wbr>--------------------<br><br><br>
I was trying to decrease the keyword "ENERGY_GAP 2.0E-004" and increase "MAX_ITER", but the program was aborted afterward.</div><div><br>
The error message is followed:</div><div><br>------------------------------<wbr>------------------------------<wbr>--------------------<br>
*** Start current Calculation *** Inizialization of the current environment<br>
To get CURRENT parameters within PBC you need localized zero order orbitals <br>
CURRENT| Gauge used R_AND_STEP_FUNCTION<br>
CURRENT| Use old gauge code T<br>
CURRENT| Compute chi for PBC calculation T<br>
CURRENT| Orbital center used WANNIER<br>
CURRENT| Compute 260 selected response functions out of 260 for spin 1<br>
CURRENT| There is a total of 260 (clustered) center(s) for spin 1<br>
CURRENT| Compute 259 selected response functions out of 259 for spin 2<br>
CURRENT| There is a total of 259 (clustered) center(s) for spin 2<br>
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0<br>
CURRENT| current_operators: CheckSum L_x = 0.1075579154261990E+08<br>
CURRENT| current_operators: CheckSum L_y = 0.1075613501246297E+08<br>
CURRENT| current_operators: CheckSum L_z = 0.1074174867173965E+08<br>
CURRENT| current_operators: CheckSum P_x = 0.2095122596008357E+03<br>
CURRENT| current_operators: CheckSum P_y = 0.2095122597965540E+03<br>
CURRENT| current_operators: CheckSum P_z = 0.2094514062936749E+03<br>
*** Self consistent optimization of the response wavefunctions ***<br>
<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_p.lr<br>
Read response wavefunction from restart file naclrh-RESTART-nmr_rxp.lr<br>
Response to the perturbation operator P_x<br>
Iteration Method Restart Stepsize Convergence Time<br>
-----------------------------<wbr>------------------------------<wbr>---------------------<br>
1 PCG F 0.00E+00 0.0111934742 5.20<br>
2 PCG F 0.26E+00 0.0168502715 6.15<br>
3 PCG F 0.80E-01 0.0211182672 7.11<br>
4 PCG F 0.42E-01 0.0141167009 8.05<br>
5 PCG F 0.66E-01 0.0211785481 8.98<br>
*****************************<wbr>******************************<wbr>********************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ tr(Ap_j*p_j) < 0 *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ qs_linres_methods.F:520 *<br>
*****************************<wbr>******************************<wbr>********************<br>
<br>
===== Routine Calling Stack ===== <br>
5 linres_solver<br>
4 current_response<br>
3 linres_calculation_low<br>
2 linres_calculation<br>
1 CP2K<br>
------------------------------<wbr>------------------------------<wbr>--------------------<br><br><br>
<br>
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?<br>
<br></div><div> Input files are attached.</div><div><br></div></div></blockquote></div></div>