Dear CP2k community, <div>our team is currently performing geometry optimizations and single points on several zinc(II) bulks, and using v. 10.0.</div><div>While attempting to run geo_opts and wfn_opts using a DD-CAM functional (reported below the input file), we obtained an absurd value for the HOMO-LUMO gap (ca. 9 eV) of ZnO.</div><div>May I ask you for an advice in assemblying the input file?</div><div>Thanks in advance!</div><div><br /></div><div>&XC<br /> &XC_FUNCTIONAL<br />        &HYB_GGA_XC_CAM_PBEH<br />          SCALE 0.0         <br />          _OMEGA 0.75          ! Range-separation parameter (in Bohr⁻¹)<br />          _ALPHA 1.0           ! Short-range HF exchange<br />          _BETA 0.20           ! Long-range HF exchange<br />        &END HYB_GGA_XC_CAM_PBEH<br /> &END XC_FUNCTIONAL<br />&HF<br />&SCREENING<br />EPS_SCHWARZ 1.0E-6<br />SCREEN_ON_INITIAL_P FALSE<br />&END SCREENING<br />&INTERACTION_POTENTIAL<br />POTENTIAL_TYPE TRUNCATED<br />CUTOFF_RADIUS 5.5<br />T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat<br />&END INTERACTION_POTENTIAL<br />&MEMORY<br />MAX_MEMORY 3600<br />EPS_STORAGE_SCALING 0.1<br />&END MEMORY<br /><br />&END HF<br />    &END XC<br /></div>

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