convergence problem of EPR calculation

feihu liu liufe... at gmail.com
Thu Dec 22 12:59:07 CET 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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