problem with Wannier block in MD

tfran... at gmail.com tfran... at gmail.com
Wed Nov 23 14:28:17 CET 2016


UPDATE: Changing from CRAZY to JACOBI has fixed the problem properly. The 
time per scf is now around 126 s, that is acceptable.  Thanks a lot again 
for the help!

Tommaso

Il giorno martedì 22 novembre 2016 11:41:37 UTC+1, tfra... at gmail.com ha 
scritto:
>
> 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 Francese
> PhD Student (ITN-EJD-TCCM)
> Universitat de Barcelona
> Departamento de Química-Física
> Martí i Franquès 1
> Planta 4a
> 08028 Barcelona
> Spain
>
>
>
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