[CP2K-user] [CP2K:10967] Re: MD print isse

[Vladimir Rybkin]

Dear Weiwei,

it depends on your settings. Likely, you request many outer SCFs.

Yours,

Vladimir



среда, 21 ноября 2018 г., 13:25:37 UTC+1 пользователь Weiwei Sun написал:
>
> Dear Vladimir,
> Thanks! While it looks each SCF has reached its criteria, and why one MD 
> step needs so many SCF?
>
> Thank you again,
> Weiwei
>
>
> On Wed, Nov 21, 2018 at 04:47 Vladimir Rybkin <ryb... at gmail.com 
> <javascript:>> wrote:
>
>> Dear Weiwei,
>>
>> the SCF is still running, so you have not taken a single MD step. 
>>
>> Yours,
>>
>> Vladimir
>>
>> вторник, 20 ноября 2018 г., 22:34:07 UTC+1 пользователь Weiwei Sun 
>> написал:
>>
>>> Hi all, 
>>>
>>> I got another stupid question about the print of MD output, and please 
>>> find the attached tags controlling the prints.
>>> "
>>> &PRINT 
>>> &FORCES ON 
>>> &END FORCES 
>>> &TRAJECTORY 
>>> !!LOG_PRINT_KEY T 
>>> &EACH 
>>> MD 1 
>>> &END EACH 
>>> !! ADD_LAST NUMERIC 
>>> &END TRAJECTORY 
>>> &VELOCITIES 
>>> !! LOG_PRINT_KEY T 
>>> &EACH 
>>> MD 1 
>>> &END EACH 
>>> !!!ADD_LAST NUMERIC 
>>> &END VELOCITIES 
>>> &RESTART_HISTORY 
>>> &EACH 
>>> MD 500 
>>> &END EACH 
>>> &END RESTART_HISTORY 
>>> &RESTART 
>>> BACKUP_COPIES 3 
>>> &EACH 
>>> MD 1 
>>> &END EACH 
>>> &END RESTART 
>>> &END PRINT 
>>> &END MOTION"
>>>
>>> While, after 6 scf iterations (presumably, 1 scf after each ionic MD 
>>> step), I cannot see the xyz, and ener files. What do you think? In 
>>> priciple, I should have 6 steps MD data...
>>> Thanks!
>>> Weiwei
>>>
>>>
>>> SCF PARAMETERS Density guess: ATOMIC 
>>> Outer loop SCF in use
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5536850832 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5539779630 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5533911133 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.31E-07 energy = -4080.5538012188 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5535685645 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION 
>>> *** SCF run converged in 37 steps *** 
>>> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5537216940 
>>> outer SCF loop converged in 1 iterations or 37 steps 
>>> SCF WAVEFUNCTION OPTIMIZATION
>>>
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>
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