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exercises:2016_uzh_cmest:faq [2016/12/07 13:15] – [How do I build a slab model for a surface?] scaravatiexercises:2016_uzh_cmest:faq [2016/12/12 14:53] – [How do I restart a calculation?] tmueller
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-===== How do I restart a calculation=====+===== My calculation does not converge =====
  
-There are two restart files usually produced by a run: +==== ... and I use MULTIPLE_UNIT_CELL ====
-  * a binary file, typically ''//<PROJECT>//-RESTART.wfn'', which contains the WFs coefficients. +
-  * a ASCII file, typically ''//<PROJECT>//-1.restart'', which has the same structure as the input file with all the keyword specified (in case with the default values).+
  
-To employ the WFs restart file it's enough to change in the input file ''SCF_GUESS ATOMIC'' or ''SCF_GUESS RANDOM'' +  * first make sure that you actually need ''MULTIPLE_UNIT_CELL''. In case you want to do band structure calculation, you most definitely do **not** want it 
-into ''SCF_GUESS RESTART'' (see the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#SCF_GUESS|manual]]). +  * if you are sure that you need it, make sure that it is specified two times: once in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL|''CELL'' section]] and a second time in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#desc_MULTIPLE_UNIT_CELL|''TOPOLOGY'' section]], otherwise your calculation may or may not converge
- +
-Instead, to restart e.g. the positions of the atoms along a GEO_OPT run, you should add +
-[[https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html|new section]] to the input file: +
-<code> +
-&EXT_RESTART +
-    RESTART_FILE_NAME <PROJECT>-1.restart +
-&END EXT_RESTART +
-</code> +
- +
-where you should replace ''//<PROJECT>//'' with the content of your ''PROJECT_NAME'' (eventually aliased to ''PROJECT'') keyword in section ''&GLOBAL''.+
  
exercises/2016_uzh_cmest/faq.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1