[CP2K:4634] restarting NEB calculations.
Jörg Saßmannshausen
j.sassma... at ucl.ac.uk
Wed Oct 2 19:44:51 UTC 2013
Hi Teo,
thanks for the quick feedback!
On Donnerstag 26 September 2013 Teodoro Laino wrote:
> On Sep 26, 2013, at 1:31 PM, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk> wrote:
> > in the same directory where I done the calculation but alas! it appears
> > it started again from scratch. The file sm-scan3-1_275.restart is the
> > last restart file I got so I assumed it contains all the required
> > information.
>
> the energies that you will get from your NEB must be identical (up to the
> SCF convergence) to the one of the frame corresponding to the restart
> file. Is this the case?
No, it is not. That is the last frame which was computed in the first run:
*******************************************************************************
BAND TYPE = SM
BAND TYPE OPTIMIZATION = DIIS
STEP NUMBER = 275
NUMBER OF NEB REPLICA = 16
DISTANCES REP = 2.530978 2.530977 2.530977 2.530976
2.530975 2.530975 2.530977 2.530978
2.530978 2.530977 2.530977 2.530977
2.530977 2.530978 2.530978
ENERGIES [au] = -648.478940 -648.467777 -648.450539 -648.436808
-648.424076 -648.411575 -648.401455 -648.395091
-648.394535 -648.397824 -648.402001 -648.407490
-648.415564 -648.423551 -648.425201 -648.422192
BAND TOTAL ENERGY [au] = -10374.75462048212466
*******************************************************************************
*******************************************************************************
RMS DISPLACEMENT = 0.00053 [ 0.00010] ( NO)
MAX DISPLACEMENT = 0.00885 [ 0.00020] ( NO)
RMS FORCE = 0.00274 [ 0.00050] ( NO)
MAX FORCE = 0.02016 [ 0.00100] ( NO)
*******************************************************************************
and that is the first frame after the restart:
*******************************************************************************
BAND TYPE = SM
BAND TYPE OPTIMIZATION = SD
STEP NUMBER = 1
NUMBER OF NEB REPLICA = 16
DISTANCES REP = 4.611085 4.611083 4.611081 4.611071
4.611053 4.611042 4.611057 4.608585
4.363173 4.583945 4.610633 4.610733
4.611017 4.611071 4.611085
ENERGIES [au] = -648.478940 -648.388234 -648.213414 -648.033912
-647.902317 -647.837233 -647.892035 -648.067775
-648.274512 -648.336806 -648.031108 -647.791068
-647.757054 -647.962000 -648.273950 -648.422192
BAND TOTAL ENERGY [au] = -10369.66255104071388
*******************************************************************************
*******************************************************************************
RMS DISPLACEMENT = 0.05464 [ 0.00010] ( NO)
MAX DISPLACEMENT = 0.26217 [ 0.00020] ( NO)
RMS FORCE = 0.02618 [ 0.00050] ( NO)
MAX FORCE = 0.18566 [ 0.00100] ( NO)
*******************************************************************************
So there is a large difference in the engergy and it does no get any better after 6 more frames:
*******************************************************************************
BAND TYPE = SM
BAND TYPE OPTIMIZATION = SD
STEP NUMBER = 6
NUMBER OF NEB REPLICA = 16
DISTANCES REP = 4.167181 4.167174 4.167158 4.167129
4.167112 4.167054 4.166423 4.159775
4.127302 4.118230 4.162667 4.166636
4.167056 4.167160 4.167181
ENERGIES [au] = -648.478940 -648.433865 -648.352353 -648.268776
-648.195851 -648.133911 -648.104171 -648.144445
-648.236878 -648.266347 -648.180945 -648.131997
-648.148447 -648.242456 -648.366991 -648.422192
BAND TOTAL ENERGY [au] = -10372.10856378791868
*******************************************************************************
*******************************************************************************
RMS DISPLACEMENT = 0.02265 [ 0.00010] ( NO)
MAX DISPLACEMENT = 0.12833 [ 0.00020] ( NO)
RMS FORCE = 0.01330 [ 0.00050] ( NO)
MAX FORCE = 0.10403 [ 0.00100] ( NO)
*******************************************************************************
So I think I got a problem here.
> If not, check the keywords that control aligment..
I did not set the ALIGN_FRAMES keyword and the default is .T. here.
I am doing a SM band type here and in that section I have set
ROTATE_FRAMES F
Was that correct or is that where the problem is?
> Also, not all information are stored in the restart file. For instance, the
> DIIS vectors are not. This means that the first steps may be offline
> regarding the gradients, but the energy of the first point MUST be
> identical to the one of the frame when restart was written.
That is what I would have expected. However, unless I am blind and do not see something,
as the energy is different between step 275 and the first step in the restart I got a problem here.
>
> > If I cannot restart it that way, and as I am close to the convergence
> > criteria, can I simply use the last frames and use that as a starting
> > point? I
>
> yes
Are there any problems associated with that method?
All the best from a mild London!
Jörg
--
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ
email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net
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