[CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions

Christian Tuma ct8... at gmail.com
Tue Jun 28 17:21:10 CEST 2016


Dear Marcella, dear Jürg,

thank you very much for your swift replies. Indeed, removal of the 
redundant basis set declarations in the input file solved the problem:

...
     &KIND Au
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q11
     &END KIND
...

>From this, MD restart files created with version 2.6.2 introduce redundancy 
again:

     &KIND Au
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q11
       &BASIS
 ...
       &END BASIS
       &POTENTIAL
...
       &END POTENTIAL
     &END KIND

whereas with the trunk version only the potential is repeated in the MD 
restart files:

     &KIND Au
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q11
       &POTENTIAL
...
       &END POTENTIAL
     &END KIND


>From this I conclude that one has to be careful when using cp2k 3.0 (or 
trunk) with MD restart files created by older versions of cp2k.


Kind regards,
Christian

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