[CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION

jiaj... at gmail.com jiaj... at gmail.com
Mon Mar 25 11:44:43 UTC 2019


Hi kannan

There is my output.Thank you very much!

在 2019年3月25日星期一 UTC+8下午6:04:47,kannan ss写道:
>
> Hai  jiajiay
> We can come to a conclusion only after seeing your output.
>
>
> On Mon, Mar 25, 2019 at 1:49 PM Krack Matthias (PSI) <matth... at psi.ch 
> <javascript:>> wrote:
>
>> Hi Jiajia
>>
>>  
>>
>> Did you validate your setup successfully for the corresponding NiO bulk 
>> system, before trying a surface system?
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
>> <javascript:>> *On Behalf Of *jia... at gmail.com <javascript:>
>> *Sent:* Montag, 25. März 2019 04:09
>> *To:* cp2k <cp... at googlegroups.com <javascript:>>
>> *Subject:* [CP2K:11478] SCF not convergence with DIAGONALIZATION
>>
>>  
>>
>> *Hi CP2K users,*
>>
>>  
>>
>> *I have been trying to do geo_opt calculation for NiO surface, but **SCF 
>> has not converge. I use follow input :*
>>
>>  
>>
>> &GLOBAL
>>
>>   PROJECT   Ni 
>>
>>   RUN_TYPE GEO_OPT 
>>
>>   PRINT_LEVEL MEDIUM
>>
>> &END GLOBAL
>>
>>  
>>
>> &FORCE_EVAL
>>
>>   METHOD QS
>>
>>  
>>
>>   &DFT
>>
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>
>>     POTENTIAL_FILE_NAME POTENTIAL 
>>
>>     SURFACE_DIPOLE_CORRECTION T
>>
>>     UKS T
>>
>>     CHARGE 0 
>>
>>     PLUS_U_METHOD Mulliken
>>
>>     MULTIPLICITY 1
>>
>>  
>>
>>     &MGRID
>>
>>       NGRIDS 4
>>
>>       CUTOFF 700
>>
>>       REL_CUTOFF 60
>>
>>     &END MGRID
>>
>>  
>>
>>     &POISSON
>>
>>       PERIODIC XYZ
>>
>>     &END POISSON
>>
>>  
>>
>>     &SCF
>>
>>       SCF_GUESS ATOMIC 
>>
>>       EPS_SCF   1.0E-5
>>
>>       MAX_SCF   200
>>
>>  
>>
>>       ADDED_MOS 300
>>
>>       CHOLESKY  INVERSE
>>
>>       &SMEAR ON
>>
>>         METHOD FERMI_DIRAC
>>
>>         ELECTRONIC_TEMPERATURE [K] 300
>>
>>       &END SMEAR
>>
>>       &DIAGONALIZATION
>>
>>         ALGORITHM STANDARD
>>
>>         EPS_ADAPT 0.01
>>
>>       &END DIAGONALIZATION
>>
>>       &MIXING
>>
>>         METHOD BROYDEN_MIXING
>>
>>         ALPHA 0.05
>>
>>         NBROYDEN 8
>>
>>       &END MIXING
>>
>>       &OUTER_SCF
>>
>>         EPS_SCF 1.0E-4
>>
>>         MAX_SCF 1
>>
>>       &END OUTER_SCF
>>
>>     &END SCF
>>
>>  
>>
>>     &XC
>>
>>       &XC_FUNCTIONAL 
>>
>>         &PBE
>>
>>           PARAMETRIZATION ORIG 
>>
>>         &END PBE
>>
>>       &END XC_FUNCTIONAL
>>
>>       &VDW_POTENTIAL
>>
>>         POTENTIAL_TYPE PAIR_POTENTIAL
>>
>>          &PAIR_POTENTIAL
>>
>>            TYPE DFTD3
>>
>>            PARAMETER_FILE_NAME ./dftd3.dat
>>
>>            REFERENCE_FUNCTIONAL PBE
>>
>>            CALCULATE_C9_TERM T
>>
>>          &END PAIR_POTENTIAL
>>
>>       &END VDW_POTENTIAL
>>
>>     &END XC
>>
>>  
>>
>>     &PRINT
>>
>>       &PDOS
>>
>>         NLUMO -1
>>
>>          &LDOS
>>
>>           LIST 1..200
>>
>>          &END LDOS  
>>
>>       &END
>>
>>       &MO 
>>
>>         EIGENVALUES TRUE
>>
>>         EIGENVECTORS TRUE
>>
>>         FILENAME MO
>>
>>         &EACH
>>
>>           QS_SCF 0
>>
>>         &END EACH
>>
>>       &END MO
>>
>>       &PLUS_U on
>>
>>        &EACH
>>
>>         QS_SCF 1
>>
>>        &END EACH
>>
>>      &END PLUS_U
>>
>>     &END PRINT
>>
>>   &END DFT
>>
>>  
>>
>>   &SUBSYS
>>
>>     &CELL
>>
>>       ABC 14.7375 14.7375 36.2526
>>
>>       ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000
>>
>>       PERIODIC XYZ
>>
>>     &END CELL
>>
>>  
>>
>>     &KIND Ni1
>>
>>       ELEMENT Ni 
>>
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>
>>       POTENTIAL GTH-PBE
>>
>>       &DFT_PLUS_U
>>
>>         U_MINUS_J [eV] 1.0
>>
>>         L 2
>>
>>       &END DFT_PLUS_U
>>
>>        &BS
>>
>>         &ALPHA
>>
>>           NEL  2  -2
>>
>>           L    2   0
>>
>>           N    3   4
>>
>>         &END ALPHA
>>
>>         &BETA
>>
>>           NEL -2  -2
>>
>>           L    2   0
>>
>>           N    3   4
>>
>>         &END BETA
>>
>>       &END BS
>>
>>     &END KIND                       
>>
>>                                      
>>
>>     &KIND Ni2                       
>>
>>       ELEMENT Ni                     
>>
>>       BASIS_SET DZVP-MOLOPT-SR-GTH   
>>
>>       POTENTIAL GTH-PBE              
>>
>>       &DFT_PLUS_U                    
>>
>>         U_MINUS_J [eV] 1.0           
>>
>>         L 2                          
>>
>>       &END DFT_PLUS_U                
>>
>>       &BS                                
>>
>>         &ALPHA                           
>>
>>           NEL -2  -2                     
>>
>>           L    2   0                     
>>
>>           N    3   4                     
>>
>>         &END ALPHA                             
>>
>>         &BETA                            
>>
>>           NEL  2  -2                     
>>
>>           L    2   0                     
>>
>>           N    3   4                     
>>
>>        &END BETA                              
>>
>>       &END BS                           
>>
>>     &END KIND                               
>>
>>                                                 
>>
>>      &KIND O                                    
>>
>>        ELEMENT O                                
>>
>>        BASIS_SET DZVP-MOLOPT-SR-GTH             
>>
>>        POTENTIAL GTH-PBE                        
>>
>>        &BS                                      
>>
>>          &ALPHA                                 
>>
>>           N    2                                 
>>
>>           L    1                                   
>>
>>           NEL +2                                
>>
>>          &END ALPHA                             
>>
>>          &BETA                                  
>>
>>           N    2                                   
>>
>>           L    1                                   
>>
>>           NEL +2                                
>>
>>          &END BETA                              
>>
>>       &END BS                                   
>>
>>      &END KIND                                  
>>
>>                                                 
>>
>>      &TOPOLOGY                                  
>>
>>        COORD_FILE_FORMAT XYZ                    
>>
>>        COORD_FILE_NAME  Ni_surface.xyz          
>>
>>      &END TOPOLOGY                              
>>
>>                                                 
>>
>>    &END SUBSYS                                  
>>
>>  &END FORCE_EVAL                                
>>
>>                                                 
>>
>>  &MOTION                                        
>>
>>    &CONSTRAINT                                  
>>
>>       &FIXED_ATOMS                              
>>
>>         COMPONENTS_TO_FIX  XYZ                  
>>
>>         LIST 1..15                              
>>
>>         LIST 31..40                             
>>
>>         LIST 51..62                             
>>
>>         LIST 75..87                             
>>
>>         LIST 101..115                           
>>
>>         LIST 131..140                           
>>
>>         LIST 151..163                           
>>
>>         LIST 177..188                           
>>
>>       &END FIXED_ATOMS                          
>>
>>    &END CONSTRAINT
>>
>>    &GEO_OPT                                              
>>
>>     TYPE MINIMIZATION                                    
>>
>>     MAX_ITER 500             
>>
>>     OPTIMIZER LBFGS            
>>
>>    &END GEO_OPT                 
>>
>>  &END MOTION        
>>
>>  
>>
>> *Can you pleas help me?Thanks.*
>>
>>  
>>
>> *Best,*
>>
>>  
>>
>> *Jiajia*
>>
>>        
>>
>>  
>>
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>
>
> -- 
> Thanks and Regards,
> S. Kamalakannan
> Research Scholar
> Department of Chemistry, SRM IST
> Kattankulathur, Chennai-603203
>
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