[CP2K:8422] problem with Wannier block in MD
tfran... at gmail.com
tfran... at gmail.com
Wed Nov 23 10:21:20 UTC 2016
Dear prof. Hutter,
first of all thanks a lot for the quick reply.
My system is an organic system. The single molecule is a radical, but I am
simulating a bulk system, with 32 molecules. Each molecules is "coupled"
with the first neighbor, so that the final result is that I have a neutral
system. My system is an insulator. The states are mainly localized in the
around of the nitrogen which formally host the unpaired electron. I will
provide also an image of the system, so that You can have an idea on how it
is.
The parallelization setup I am using is the following:
128 processors with 16 processes per node.
Ok, i will try to use the Jacobi option to see if it able to run run
properly, as a first trial.
Thanks a lot again,
Best,
Tommaso
Il giorno mercoledì 23 novembre 2016 09:45:36 UTC+1, jgh ha scritto:
>
> Hi
>
> it is impossible to give a final answer to your question without
> looking deeper into your system and setup.
> Why is your system is so difficult to converge? Is it metallic, or has a
> small gap?
> Has it very delocalized states?
> Another reason for the bad timing might be an unfortunate setup for
> parallelization. What are you using?
>
> In any case, I would first try to switch to Jacobi from the start or
> reduce the maximum number of iterations to a much smaller number.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>>
> From: tfra... at gmail.com <javascript:>
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 11/22/2016 11:41AM
> Subject: [CP2K:8422] problem with Wannier block in MD
>
> Dear all,I am newbie in CP2K code. I am running a MD, and after a 3 ps of
> equilibration, I added the Wannier block in order to compute the Wannier
> functions associated with the atomic positions for post processing the
> corresponding wannier.xyz output with TRAVIS. I added the Wannier block
> and at the same time I changed the parameter of the thermostat in order to
> start the full production. The point is the the time per cycle increase
> abruptly and honestly I don't know if there are some parameters to tune
> properly. In the output, also, the CRAZY method does not CONVERGE, and CP2K
> automatically switches to JACOBI.
> Can someone kindly help me fixing this problem?
> Here I provide the input file, the part of the energy file in which the
> time per cycle increased a lot and the line of the output file.
>
>
> 3970 1985.000000 0.450372996 270.116570530
> -2373.094227635 -2370.372586619 67.556102037 3980
> 1990.000000 0.465900641 279.429460220 -2373.099082026
> -2370.372684263 76.962266922 3990 1995.000000
> 0.450246868 270.040923331 -2373.087063109 -2370.371947353
> 68.042631149 4000 2000.000000 0.458024384
> 274.705581585 -2373.082490350 -2370.371942815 67.633645058
> 4010 2005.000000 0.455150729 272.982072598
> -2373.099321281 -2370.372651569 67.668117046 4020
> 2010.000000 0.492625498 295.458011450 -2373.139838152
> -2370.373074594 67.646747828 4030 2015.000000
> 0.473892952 284.222944031 -2373.121942090 -2370.373181966
> 67.785763025 4040 2020.000000 0.502305148
> 301.263497118 -2373.148017864 -2370.373927941 67.868869066
> 4050 2025.000000 0.505149987 302.969723468
> -2373.153554300 -2370.373384706 1286.867120981 4060
> 2030.000000 0.485675769 291.289829048 -2373.133253656
> -2370.372950823 1222.631000996 4070 2035.000000
> 0.462755255 277.542977703 -2373.129295826 -2370.372541675
> 687.871176958 4080 2040.000000 0.470894469
> 282.424568277 -2373.126909142 -2370.371939148 2357.914371967
> 4090 2045.000000 0.457195995 274.208745478
> -2373.116683742 -2370.371460260 1175.034868956 4100
> 2050.000000 0.439054488 263.328160394 -2373.098414834
> -2370.370188867 638.787050962 4110 2055.000000
> 0.463669118 278.091077567 -2373.115282563 -2370.370098537
> 1164.508292913 4120 2060.000000 0.455513606
> 273.199712436 -2373.110187483 -2370.370783224 1174.876551867
> 4130 2065.000000 0.471881288 283.016424388
> -2373.113322837 -2370.370647886 1185.692931890 4140
> 2070.000000 0.466999351 280.088424858 -2373.107402878
> -2370.370877377 1175.991256952 4150 2075.000000
> 0.491675077 294.887985488 -2373.140123274 -2370.371007238
> 1198.926747084 4160 2080.000000 0.468795115
> 281.165455732 -2373.121103471 -2370.370412862 1233.599603891
> 4170 2085.000000 0.502428311 301.337365690
> -2373.155216771 -2370.371468193 1345.183628798
>
>
> Crazy Wannier localization not converged after 3000 iterations,
> switching to jacobi rotations Localization by iterative distributed
> Jacobi rotation Iteration Functional
> Tolerance Time Localization for spin 2 converged in
> 79 iterations Spread Functional sum_in -w_i ln(|z_in|^2)
> sum_in w_i(1-|z_in|^2) Total Spread (Berry) :
> 2612.7381541523 2561.3576511947
>
>
>
>
>
> Thanks in advance for the help!Best,Tommy
> Tommaso FrancesePhD Student (ITN-EJD-TCCM)Universitat de
> BarcelonaDepartamento de Química-FísicaMartí i Franquès 1Planta 4a08028
> BarcelonaSpain
>
>
>
>
>
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