<div dir="ltr">Dear prof. Hutter,<div>first of all thanks a lot for the quick reply. </div><div><br></div><div>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.</div><div><br></div><div>The parallelization setup I am using is the following:</div><div><br></div><div>128 processors with 16 processes per node.</div><div><br></div><div>Ok, i will try to use the Jacobi option to see if it able to run run properly, as a first trial. </div><div><br></div><div>Thanks a lot again,</div><div>Best,</div><div>Tommaso</div><div><br></div><div><br><br>Il giorno mercoledì 23 novembre 2016 09:45:36 UTC+1, jgh ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>it is impossible to give a final answer to your question without
<br>looking deeper into your system and setup.
<br>Why is your system is so difficult to converge? Is it metallic, or has a small gap?
<br>Has it very delocalized states?
<br>Another reason for the bad timing might be an unfortunate setup for
<br>parallelization. What are you using?
<br>
<br>In any case, I would first try to switch to Jacobi from the start or
<br>reduce the maximum number of iterations to a much smaller number.
<br>
<br>regards
<br>
<br>Juerg
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<br>Institut für Chemie C FAX : ++41 44 635 6838
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<br>Date: 11/22/2016 11:41AM
<br>Subject: [CP2K:8422] problem with Wannier block in MD
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<br>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 <a href="http://wannier.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwannier.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkvDSht3oOfrSUWzG0emf0h0W26A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwannier.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkvDSht3oOfrSUWzG0emf0h0W26A';return true;">wannier.xyz</a> 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.
<br>Can someone kindly help me fixing this problem?
<br>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.
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<br> 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
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<br>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
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<br>Thanks in advance for the help!Best,Tommy
<br>Tommaso FrancesePhD Student (ITN-EJD-TCCM)Universitat de BarcelonaDepartamento de Química-FísicaMartí i Franquès 1Planta 4a08028 BarcelonaSpain
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