[CP2K-user] Stress Tensor forcing SCF Wavefunction Optimization

[Matt W]

Numerical stress ternsor requires many single point energy calculations to 
estimate the stress tensor using finite differences. Should pretty much 
only be used for debugging.

On Monday, March 29, 2021 at 7:20:17 AM UTC+1 Wei Chen wrote:

> Hi Rafael,
> I got the same problem, but when I changed "NUMERICAL" to "ANALYTICAL", 
> everything is fine. While, I don't know the reason. 
>
> Wei
>
> On Friday, May 2, 2014 at 12:54:13 AM UTC+8 ras... at gmail.com wrote:
>
>> Hi all,
>>
>> I'm using the code to print the stresses on a system that I am running. 
>> Currently, the system has the input file I show below. For some reason, if 
>> I take off the evaluation of the stress tensor, it proceeds fine and 
>> carries out one optimization step after the initial SCF Wavefunction 
>> optimization. However, when I desire to evaluate the stress tensor, it just 
>> keeps doing SCF Wavefunction optimizations over and over. Could someone 
>> shed some insight into this?
>>
>> Could it have to do with me using a numerical form of the stress tensor?
>>
>> Thanks,
>> Rafael
>> =================
>> INPUT CODE
>>
>> &FORCE_EVAL
>> STRESS_TENSOR NUMERICAL
>>  &DFT
>>   &QS
>>    METHOD DFTB
>>    &DFTB
>>     SELF_CONSISTENT T
>>     DO_EWALD    F
>>     DISPERSION      F
>>     &PARAMETER
>>      PARAM_FILE_PATH /home/ras536/dftb_parameter_sets/cp2k/scc/
>>      PARAM_FILE_NAME parameter_table
>>      UFF_FORCE_FIELD uff_table
>>     &END PARAMETER
>>    &END DFTB
>>   &END QS
>>   &SCF
>>    SCF_GUESS ATOMIC
>>    MAX_SCF   200
>>    &OT ON
>>     LINESEARCH 3PNT
>>     PRECONDITIONER FULL_SINGLE
>>    &END OT
>>   &END SCF
>>  &END DFT
>>  &SUBSYS
>>   &CELL
>> # Change with the system coordinates
>>    ABC      21.50 22.14 100 
>>    PERIODIC XYZ
>> # End of changes
>>   &END CELL
>>   &COORD
>> # Paste here system coordinates
>> # End of system coordinates
>>   &END COORD
>>  &END SUBSYS
>>  &PRINT
>>   &STRESS_TENSOR HIGH
>>    FILENAME system_stress.log 
>>     &EACH
>>      GEO_OPT 1
>>     &END EACH
>>   &END STRESS_TENSOR          
>>  &END PRINT
>> &END FORCE_EVAL
>>
>>
>> &GLOBAL
>>   PROJECT     geo_opt_syst
>>   RUN_TYPE    GEO_OPT
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>>
>>
>> &MOTION
>>  &GEO_OPT
>>   MAX_ITER 1000
>>  &END GEO_OPT
>> # Uncomment to allow fixed atoms
>>  &CONSTRAINT
>>   &FIXED_ATOMS
>>    COMPONENTS_TO_FIX X
>>    LIST 91 100 101 110 111 120 121 130 131 140 141 150 151 160 161 170 
>> 171 180
>>   &END FIXED_ATOMS
>>   &FIXED_ATOMS
>>    COMPONENTS_TO_FIX Y
>>    LIST 1 2 3 4 5 6 7 8 9 10 171 172 173 174 175 176 177 178 179 180
>>   &END FIXED_ATOMS
>>  &END CONSTRAINT
>> # End of uncomment
>> &END MOTION
>>
>
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