problem with Wannier block in MD

tfran... at gmail.com tfran... at gmail.com
Tue Nov 22 11:41:37 CET 2016


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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