[CP2K:9728] Convergence Problem of Energy Calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Nov 27 16:02:24 CET 2017


Hi

to use multiple unit cells, you have to specify both,
CELL and TOPOLOGY. 

    &TOPOLOGY
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END
    &CELL
      ABC 9.8528 9.8528 9.8528
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END CELL

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: robinz... at gmail.com
Sent by: cp... at googlegroups.com
Date: 11/26/2017 01:35PM
Subject: [CP2K:9728] Convergence Problem of Energy Calculation

Hi, Friends!Energy Calculation did not converge using PBE functional.I tried to increase the max inner loop to 300 but failed.Here is my input file. Thanks.



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[attachment "sample.inp" removed by Jürg Hutter/at/UZH]



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