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--- exercises:2016_uzh_cmest:faq [2016/12/07 13:15] – [How do I obtain a charge density difference?] scaravati
+++ exercises:2016_uzh_cmest:faq [2016/12/12 14:53] – [How do I restart a calculation?] tmueller
@@ Line 49: / Line 49: @@
 Vesta comes preinstalled on ''tcopt3'', provided that you load the proper module.
 <code>
-module load vesta
+$ module load vesta
 </code>
@@ Line 71: / Line 71: @@
-===== 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
-a [[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''.