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

[Weiwei Sun/孙维威]

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 <rybk... at gmail.com> 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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