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exercises:2016_uzh_cmest:faq [2016/12/07 13:15]
scaravati [How do I build a slab model for a surface?]
exercises:2016_uzh_cmest:faq [2016/12/12 14:53] (current)
tmueller [How do I restart a calculation?]
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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: 2016/12/12 14:53 by tmueller