[Pw_forum] ATOMIC_POSITIONS after 'final coordinates'

[Paolo Giannozzi]

Most likely the damped dynamics algorithm updates the
atomic positions one last time before printing them

P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] ATOMIC_POSITIONS after 'final coordinates'

[Xijun Wang]

Thanks Paolo.
If this is true, then the 'final coordinates' is not actually final.

-Xijun

On Wed, Sep 7, 2011 at 11:45 AM, Paolo Giannozzi  
wrote:
> Most likely the damped dynamics algorithm updates the
> atomic positions one last time before printing them
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
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-- 
Department of Chemistry and Biochemistry, Concordia University
7141 Sherbrooke Ouest, Montreal, QC H4B 1R6
Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23

[Pw_forum] ATOMIC_POSITIONS after 'final coordinates'

[Xijun Wang]

On Wed, Sep 7, 2011 at 4:54 AM, Paolo Giannozzi  
wrote:
>
> On Sep 7, 2011, at 1:35 , Xijun Wang wrote:
>
>> There is an extra "ATOMIC_POSITIONS" section after the "final
>> coordinates". It is neither the final coordinates
>
> why are you saying this? P.

Because they are different.  -XJ

> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Department of Chemistry and Biochemistry, Concordia University
7141 Sherbrooke Ouest, Montreal, QC H4B 1R6
Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23

[Pw_forum] ATOMIC_POSITIONS after 'final coordinates'

[Paolo Giannozzi]

On Sep 7, 2011, at 1:35 , Xijun Wang wrote:

> There is an extra "ATOMIC_POSITIONS" section after the "final
> coordinates". It is neither the final coordinates

why are you saying this? P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] ATOMIC_POSITIONS after 'final coordinates'

[Xijun Wang]

Hi, dear espressors,

I'm new to espresso (switching from CPMD) and I have a simple question
regarding to the output file of a relax calculation.

There is an extra "ATOMIC_POSITIONS" section after the "final
coordinates". It is neither the final coordinates, nor the starting
coordinates, nor cystal coordinates. What's that? See below the output
file. I'd appreciate it if someone can tell me where to find the
explanation to the output file in the manual. I have searched the
maillist and manual online but find no answer.

Xijun Wang
--
Department of Chemistry and Biochemistry, Concordia University
7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6)
Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23

*** output file of the relaxation calculation ***
-
...
? ? ?Damped Dynamics: convergence achieved in ?11 steps
? ? ?End of damped dynamics calculation
? ? ?Final energy = ? -3499.4924725209 Ry
Begin final coordinates
? ? ?new unit-cell volume = ? 5281.07728 a.u.^3 ( ? 782.57490 Ang^3 )
CELL_PARAMETERS (alat= 19.96079920)
? ?1.0 ? 0.0 ? 0.0
? ?0.0 ? 0.591661302 ? 0.0
? -0.254163181 ? 0.0 ? 1.122317102
ATOMIC_POSITIONS (angstrom)
Zr ? ? ?-0.000121009 ? 0.0 ? 0.48982
Zr ? ? ? 0.050917464 ? 0.0 ? 6.659231281
...
End final coordinates


? ? ?Entering Dynamics: ? ?iteration = ? ?11
? ? ? = ? 0.78384260
ATOMIC_POSITIONS (angstrom)
Zr ? ? ? 0.33474 ? 0.0 ? 0.000130486
Zr ? ? ? 0.050452867 ? 0.0 ? 6.659368418
...

 Writing output data file rx.damp.save
...