<div dir="ltr">Hi,<br>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:<br>---------------------------------------------------<br>    &KIND H<br>       BASIS_SET TZV2P-GTH<br>       MASS     2.0139999999999998E+00<br>       POTENTIAL GTH-BLYP-q1<br>       &BASIS<br>2<br>1 0 0 5 3<br>0.1088272415850000E+02 -0.1670588850000000E-01  0.0000000000000000E+00  0.0000000000000000E+00<br>0.3096875087600000E+01 -0.6275383000000000E-01  0.0000000000000000E+00  0.0000000000000000E+00<br>0.9874518162000000E+00 -0.1917521975000000E+00  0.0000000000000000E+00  0.0000000000000000E+00<br>0.3450687533000000E+00 -0.4173635232000000E+00  0.1000000000000000E+01  0.0000000000000000E+00<br>0.1492693554000000E+00 -0.4270508887000000E+00  0.0000000000000000E+00  0.1000000000000000E+01<br>2 1 1 2 2<br>0.1407000000000000E+01  0.1000000000000000E+01  0.0000000000000000E+00<br>0.3880000000000000E+00  0.0000000000000000E+00  0.1000000000000000E+01<br>       &END BASIS<br>       &POTENTIAL<br>1<br>0.2000000000000000E+00 2 -0.4195961470000000E+01  0.7304982100000000E+00<br>0<br>       &END POTENTIAL<br>     &END KIND<br>     &KIND O<br>       BASIS_SET TZV2P-GTH<br>       POTENTIAL GTH-BLYP-q6<br>       &BASIS<br>2<br>2 0 1 5 3 3<br>0.1026744199380000E+02  0.9895984600000000E-01  0.0000000000000000E+00  0.0000000000000000E+00 -0.5958569400000000E-01  0.0000000000000000E+00  0.0000000000000000E+00<br>0.3748049569600000E+01  0.1041178339000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -0.1875649045000000E+00  0.0000000000000000E+00  0.0000000000000000E+00<br>0.1330833770400000E+01 -0.3808255700000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -0.3700707718000000E+00  0.0000000000000000E+00  0.0000000000000000E+00<br>0.4556802254000000E+00 -0.6232449802000000E+00  0.1000000000000000E+01  0.0000000000000000E+00 -0.4204922615000000E+00  0.1000000000000000E+01  0.0000000000000000E+00<br>0.1462920596000000E+00 -0.1677863491000000E+00  0.0000000000000000E+00  0.1000000000000000E+01 -0.2313901687000000E+00  0.0000000000000000E+00  0.1000000000000000E+01<br>3 2 2 2 2<br>0.2314000000000000E+01  0.1000000000000000E+01  0.0000000000000000E+00<br>0.6450000000000000E+00  0.0000000000000000E+00  0.1000000000000000E+01<br>       &END BASIS<br>       &POTENTIAL<br>2 4<br>0.2434202600000000E+00 2 -0.1699189235000000E+02  0.2566142060000000E+01<br>2<br>0.2208314000000000E+00 1  0.1838885102000000E+02<br>0.2172007000000000E+00 0<br>       &END POTENTIAL<br>     &END KIND<br>-----------------------------------------------------------------------------------------------------------<br><br>to,<br><br>-----------------------------------------------------------------------------------------------------------<br><br>    &KIND H<br>       BASIS_SET TZV2P-GTH<br>       MASS     2.0139999999999998E+00<br>       POTENTIAL GTH-BLYP-q1<br>     &END KIND<br>     &KIND O<br>       BASIS_SET TZV2P-GTH<br>       POTENTIAL GTH-BLYP-q6<br>     &END KIND<br>------------------------------------------------------------------------------------------------------------<br><br>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?<br><br>Best,<br>Mayank<br><br></div>