<div dir="ltr"><div>Dear All,</div><div><br></div><div>I am trying to optiomise a structure using cp2k (I am very new to it), what I am optaining is a positive total energy, I have tried to change in the cutoff (increase it), changing in the optimiser without any success, the system is not charge it however if I look on the output it shows the charge is 678, and I can see that the structure will de destroyed at certain point,</div><div><br></div><div>here is the input <br></div><div><br></div><div><font size="2"><span style="font-size:10pt;">&GLOBAL<br>
PROJECT test ! Project name, remember to change it for each calculation
<br>
RUN_TYPE GEO_OPT<br>
PRINT_LEVEL MEDIUM <br>
&END GLOBAL<br>
<br>
&FORCE_EVAL<br>
METHOD Quickstep<br>
STRESS_TENSOR ANALYTICAL<br>
&DFT<br>
BASIS_SET_FILE_NAME BASIS_MOLOPT <br>
POTENTIAL_FILE_NAME GTH_POTENTIALS <br>
<br>
&MGRID ! section required to define the cutoff of the grids in the program<br>
NGRIDS 4<br>
CUTOFF 700 ! for this system the default value is too small <br>
REL_CUTOFF 50<br>
&END MGRID ! and can lead to non-physical results<br>
<br>
&QS<br>
EPS_DEFAULT 1.0E-8 <br>
METHOD GPW<br>
&END QS<br>
<br>
&PRINT ! section required to obtain the HOMO-LUMO gap. <br>
&MO_CUBES<br>
WRITE_CUBE .FALSE. ! no cube file is generated<br>
NHOMO 1 ! but we require 1 HOMO and 1 LUMO in the output <br>
NLUMO 1 ! so that we get the band gap <br>
&END<br>
&END<br>
<br>
&SCF<br>
SCF_GUESS RESTART<br>
EPS_SCF 1.0E-5 <br>
MAX_SCF 300<br>
&DIAGONALIZATION .FALSE.<br>
ALGORITHM STANDARD<br>
&END DIAGONALIZATION<br>
&OT .TRUE.<br>
MINIMIZER DIIS<br>
PRECONDITIONER FULL_KINETIC<br>
&END OT<br>
&MIXING T<br>
METHOD DIRECT_P_MIXING<br>
ALPHA 0.2<br>
&END<br>
&END SCF<br>
<br>
&XC<br>
&XC_FUNCTIONAL PBE<br>
&END XC_FUNCTIONAL<br>
&vdW_POTENTIAL<br>
DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>
&PAIR_POTENTIAL<br>
TYPE DFTD3<br>
! CALCULATE_C9_TERM .TRUE.<br>
PARAMETER_FILE_NAME dftd3.dat<br>
REFERENCE_FUNCTIONAL PBE<br>
R_CUTOFF 15.<br>
EPS_CN 0.01<br>
VERBOSE_OUTPUT<br>
&END PAIR_POTENTIAL<br>
&END vdW_POTENTIAL<br>
&END XC<br>
&END DFT<br>
<br>
&PRINT<br>
&STRESS_TENSOR<br>
NDIGITS 6<br>
&END STRESS_TENSOR<br>
&END PRINT<br>
<br>
&SUBSYS<br>
&CELL<br>
ABC 12.876 17.171 13.420 <br>
ANGLES 90.00 90.00 90.00 <br>
PERIODIC XYZ<br>
&END CELL<br>
<br>
<br>
&COORD<br>
@INCLUDE structure111.cp2k.xyz <br>
&END COORD<br>
<br>
&KIND H <br>
BASIS_SET TZVP-MOLOPT-GTH-q1
<br>
POTENTIAL GTH-PBE-q1 <br>
&END KIND<br>
&KIND O<br>
BASIS_SET TZVP-MOLOPT-GTH-q6
<br>
POTENTIAL GTH-PBE-q6 <br>
&END KIND<br>
&KIND C <br>
BASIS_SET TZVP-MOLOPT-GTH-q4
<br>
POTENTIAL GTH-PBE-q4 <br>
&END KIND<br>
<br>
&END SUBSYS<br>
&END FORCE_EVAL<br>
<br>
&MOTION<br>
&GEO_OPT<br>
TYPE MINIMIZATION<br>
MAX_DR 1.0E-03<br>
MAX_FORCE 1.0E-03<br>
RMS_DR 1.0E-03<br>
RMS_FORCE 1.0E-03<br>
MAX_ITER 200<br>
OPTIMIZER BFGS<br>
&CG<br>
MAX_STEEP_STEPS 0<br>
RESTART_LIMIT 9.0E-01<br>
&END CG<br>
&END GEO_OPT<br>
&END MOTION<br></span></font></div><div><font size="2"><span style="font-size:10pt;"><br></span></font></div><div><font size="2"><span style="font-size:10pt;">Thanks<br>
</span></font></div></div>