CP2K input file differences: ver 2.3 and 6.0

Mayank Dodia mayank... at gmail.com
Tue Feb 20 11:44:33 UTC 2018


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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