[CP2K:8422] problem with Wannier block in MD

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Nov 23 09:45:33 CET 2016


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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: tfran... at gmail.com
Sent by: cp... at googlegroups.com
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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