[CP2K:6386] External_pressure

tao liu liut... at gmail.com
Tue Apr 21 18:13:27 CEST 2015


OMG, That is stupid mistake, Thanks. I will try again with same pressure 
for all directions.
Thanks

On Tuesday, April 21, 2015 at 1:23:08 PM UTC+1, bharat wrote:
>
> Isn't an external pressure same for all directions? you have 10k 1k and 
> 10k along x, y, and z direction. 
>
> On Tue, Apr 21, 2015 at 8:07 AM, tao liu <liu... at gmail.com <javascript:>> 
> wrote:
>
>> Dear ALL,
>>
>> What I want to do at the moment is to optimize the cubic MgO structure 
>> (both cell parameter and atom position) at a certain pressure 10000 bar (T 
>> = 0 K, no MD) . I don't know why my calculation complete normally, but the 
>> stress tensor shows that the final Stress is about 595 bar. Could anyone 
>> suggest me what's wrong with the input file, Is it a correct input file for 
>> optimizing cell parameter and atom position at the same time?
>> Thanks.
>>
>> Tao
>>
>>
>>
>> *file.inp*
>> &GLOBAL
>>   PROJECT     CELL_pressure
>>   RUN_TYPE    CELL_OPT
>>   PRINT_LEVEL low
>> &END GLOBAL
>>
>> &MOTION
>>   &PRINT
>>     &STRESS
>>     &END STRESS
>>   &END PRINT
>>   &CELL_OPT
>>     TYPE GEO_OPT
>>     OPTIMIZER LBFGS
>>     MAX_ITER 30
>>     EXTERNAL_PRESSURE [bar] 10000.0 0.0 0.0 0.0 1000.0 0.0 0.0 0.0 10000.0
>>     KEEP_ANGLES
>>     KEEP_SYMMETRY
>>   &END
>>   &GEO_OPT
>>     MAX_ITER 300
>>     MINIMIZER LBFGS
>>   &END
>>   &PRINT
>>     &END
>>   &END
>> &END
>>
>>
>> &FORCE_EVAL                                                                                                                                                                         
>>
>>   
>> &PRINT                                                                                                                                                                            
>>
>>     
>> &STRESS_TENSOR                                                                                                                                                                  
>>
>>       NDIGITS 
>> 4                                                                                                                                                                     
>>
>>     &END 
>> STRESS_TENSOR                                                                                                                                                              
>>
>>   &END 
>> PRINT                                                                                                                                                                        
>>
>>
>>   METHOD Quickstep
>>   &DFT            
>>     BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>>     &MGRID                                          
>>       CUTOFF 300                                    
>>     &END MGRID                                      
>>     &QS                                             
>>     &END QS                                         
>>     &SCF                                            
>>     &END SCF                                        
>>     &XC                                             
>>       &XC_FUNCTIONAL LDA                            
>>        &PADE .TRUE.                                 
>>        &END PADE                                    
>>       &END XC_FUNCTIONAL
>>     &END XC
>>   &END DFT
>>   &SUBSYS
>>     &CELL
>>       ABC 4.0 4.0 4.0
>>       SYMMETRY cubic
>>     &END CELL
>>     &COORD
>>     SCALED
>> Mg   0.000000000         0.000000000         0.000000000
>> Mg   0.000000000         0.500000000         0.500000000
>> Mg   0.500000000         0.000000000         0.500000000
>> Mg   0.500000000         0.500000000         0.000000000
>> O    0.500000000         0.500000000         0.500000000
>> O    0.500000000         0.000000000         0.000000000
>> O    0.000000000         0.500000000         0.000000000
>> O    0.000000000         0.000000000         0.500000000
>>
>>     &END COORD
>>     &KIND Mg
>>       BASIS_SET SZV-GTH
>>       POTENTIAL GTH-lda-q2
>>     &END KIND
>>
>>     &KIND O
>>       BASIS_SET SZV-GTH
>>       POTENTIAL GTH-lda-q6
>>     &END KIND
>>
>>   &END SUBSYS
>>   STRESS_TENSOR ANALYTICAL
>> &END FORCE_EVAL
>>
>>
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>
>
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