[CP2K:10010] CP2K input file differences: ver 2.3 and 6.0

[hut... at chem.uzh.ch]

Hi

in older versions of CP2K it was possible to define more than
one basis set and the code ignored all but one of them.
This was a very dangerous 'feature' as it was impossible to
see which basis was retained.
In newer versions multiple basis sets are added up to a final
basis. 

Check that your basis used now is really exactly the same that
was chosen in the old calculations.
Other possibility would be that some default settings on the
cutoffs have changed. Check for grid sizes and integrals on
the different grids.

regards
 
--------------------------------------------------------------
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: Mayank Dodia 
Sent by: cp... at googlegroups.com
Date: 02/20/2018 12:44PM
Subject: [CP2K:10010] CP2K input file differences: ver 2.3 and 6.0

Hi,
I have an input file which I am using for generated standard results. The input file was for cp2k 2.3 but I have compiled a newer version of cp2k-intel (https://github.com/cp2k/cp2k/tree/intel), which is ver 6.0. When I tried to run the input file cp2k-intel6.0 it showed a cholesky decomposition error, but the same still runs for cp2k 2.3 (which is precompiled in my system). I figured out that if change the part below:
---------------------------------------------------
    &KIND H
       BASIS_SET TZV2P-GTH
       MASS     2.0139999999999998E+00
       POTENTIAL GTH-BLYP-q1
       &BASIS
2
1 0 0 5 3
0.1088272415850000E+02 -0.1670588850000000E-01  0.0000000000000000E+00  0.0000000000000000E+00
0.3096875087600000E+01 -0.6275383000000000E-01  0.0000000000000000E+00  0.0000000000000000E+00
0.9874518162000000E+00 -0.1917521975000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
0.3450687533000000E+00 -0.4173635232000000E+00  0.1000000000000000E+01  0.0000000000000000E+00
0.1492693554000000E+00 -0.4270508887000000E+00  0.0000000000000000E+00  0.1000000000000000E+01
2 1 1 2 2
0.1407000000000000E+01  0.1000000000000000E+01  0.0000000000000000E+00
0.3880000000000000E+00  0.0000000000000000E+00  0.1000000000000000E+01
       &END BASIS
       &POTENTIAL
1
0.2000000000000000E+00 2 -0.4195961470000000E+01  0.7304982100000000E+00
0
       &END POTENTIAL
     &END KIND
     &KIND O
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q6
       &BASIS
2
2 0 1 5 3 3
0.1026744199380000E+02  0.9895984600000000E-01  0.0000000000000000E+00  0.0000000000000000E+00 -0.5958569400000000E-01  0.0000000000000000E+00  0.0000000000000000E+00
0.3748049569600000E+01  0.1041178339000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -0.1875649045000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
0.1330833770400000E+01 -0.3808255700000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -0.3700707718000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
0.4556802254000000E+00 -0.6232449802000000E+00  0.1000000000000000E+01  0.0000000000000000E+00 -0.4204922615000000E+00  0.1000000000000000E+01  0.0000000000000000E+00
0.1462920596000000E+00 -0.1677863491000000E+00  0.0000000000000000E+00  0.1000000000000000E+01 -0.2313901687000000E+00  0.0000000000000000E+00  0.1000000000000000E+01
3 2 2 2 2
0.2314000000000000E+01  0.1000000000000000E+01  0.0000000000000000E+00
0.6450000000000000E+00  0.0000000000000000E+00  0.1000000000000000E+01
       &END BASIS
       &POTENTIAL
2 4
0.2434202600000000E+00 2 -0.1699189235000000E+02  0.2566142060000000E+01
2
0.2208314000000000E+00 1  0.1838885102000000E+02
0.2172007000000000E+00 0
       &END POTENTIAL
     &END KIND
-----------------------------------------------------------------------------------------------------------

to,

-----------------------------------------------------------------------------------------------------------

    &KIND H
       BASIS_SET TZV2P-GTH
       MASS     2.0139999999999998E+00
       POTENTIAL GTH-BLYP-q1
     &END KIND
     &KIND O
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q6
     &END KIND
------------------------------------------------------------------------------------------------------------

in the input file, it runs for cp2k-intel 6.0 as well but the energies are off now (cp2k: 2.3: -2754.53329036977220 hartree; cp2k 6.0:  -2754.53696723572557 hartree). Can any one help me with this issue?

Best,
Mayank





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