convergence problem of EPR calculation
feihu liu
liufe... at gmail.com
Thu Dec 22 11:59:07 UTC 2016
Dear CP2K users,
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.
The message is followed:
--------------------------------------------------------------------------------
*** 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 ***
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.
--------------------------------------------------------------------------------
I was trying to decrease the keyword "ENERGY_GAP 2.0E-004" and increase
"MAX_ITER", but the program was aborted afterward.
The error message is followed:
--------------------------------------------------------------------------------
*** 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?
Input files are attached.
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