convergence problem of EPR calculation
Marcella Iannuzzi
marci... at gmail.com
Sun Dec 25 11:44:34 UTC 2016
Dear feihu liu
I could run your system with linear response.
I post here input and output. Please note that the calculation is not
complete and it should be restarted to obtain the g-tensor.
Kind regards
Marcella
On Thursday, December 22, 2016 at 12:56:10 PM UTC+1, feihu liu wrote:
>
> 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.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161225/ce8a1109/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nacl_epr.inp
Type: chemical/x-gamess-input
Size: 3498 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161225/ce8a1109/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nacl_wop.inp
Type: chemical/x-gamess-input
Size: 3593 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161225/ce8a1109/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nacl_wop.out
Type: application/octet-stream
Size: 158840 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161225/ce8a1109/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nacl_epr.out
Type: application/octet-stream
Size: 2111180 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161225/ce8a1109/attachment-0001.obj>
More information about the CP2K-user
mailing list